Band Gap (band + gap)

Distribution by Scientific Domains
Distribution within Physics and Astronomy

Kinds of Band Gap

  • direct band gap
  • energy band gap
  • indirect band gap
  • optical band gap
  • photonic band gap

  • Terms modified by Band Gap

  • band gap energy
  • band gap material
  • band gap value

  • Selected Abstracts

    Origin of a Band Gap in Compounds of Diamond-Like Structures.

    CHEMINFORM, Issue 23 2007
    Juergen Koehler
    Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF. [source]

    ChemInform Abstract: Alloyed Semiconductor Nanocrystals with Broad Tunable Band Gaps.

    CHEMINFORM, Issue 40 2009
    Daocheng Pan
    Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source]

    Structure and Bonding of Zinc Antimonides: Complex Frameworks and Narrow Band Gaps.

    CHEMINFORM, Issue 8 2006
    Arkady S. Mikhaylushkin
    Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access the actual ChemInform Abstract, please click on HTML or PDF. [source]

    Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

    Hong Zhang
    Abstract The first principle density functional theory method SIESTA has been used to compute the band gap of several polynitroaromatic explosives, such as TATB, DATB, TNT, and picric acid. In these systems, the weakest bond is the one between an NO2 group and the aromatic ring. The bond dissociation energy (BDE) alone cannot predicate the relative sensitivity to impact of these four systems correctly. It was found that their relative impact sensitivity could be explained by considering the BDE and the band gap value of the crystal state together. 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source]

    Nanocrystalline transparent SnO2 -ZnO films fabricated at lower substrate temperature using a low-cost and simplified spray technique

    K. Ravichandran
    Abstract Nanocrystalline and transparent conducting SnO2 - ZnO films were fabricated by employing an inexpensive, simplified spray technique using a perfume atomizer at relatively low substrate temperature (3605 C) compared with conventional spray method. The structural studies reveal that the SnO2 -ZnO films are polycrystalline in nature with preferential orientation along the (101) plane. The dislocation density is very low (1.481015lines/m2), indicating the good crystallinity of the films. The crystallite size of the films was found to be in the range of 26,34 nm. The optical transmittance in the visible range and the optical band gap are 85% and 3.6 eV respectively. The sheet resistance increases from 8.74 k,/, to 32.4 k,/, as the zinc concentration increases from 0 to 40 at.%. The films were found to have desirable figure of merit (1.6310,2 (,/,),1), low temperature coefficient of resistance (,1.191/K) and good thermal stability. This simplified spray technique may be considered as a promising alternative to conventional spray for the massive production of economic SnO2 - ZnO films for solar cells, sensors and opto-electronic applications. ( 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Optical properties of 2-aminopyridinium nitrato silver

    K. P. Bhuvana
    Abstract Crystals of 2-aminopyridinium nitrato silver have been synthesized by slow evaporation method. Grown crystals have been subjected to FTIR, Single crystal X-Ray diffraction and UV-Visible studies in order to investigate the structural and optical properties of the crystal. The FTIR spectrum reveals the presence of the functional group that corresponds to both 2-aminopyridine and silver nitrate, suggesting the formation of the compound, 2-aminopyridinium nitrato silver. From XRD it is observed that the crystal crystallizes in the structure of monoclinic with the space group of P21/c. The optical transmittance spectrum shows the maximum transparency of about 95% in the visible region is in consistent with the wide band gap, estimated as 4.738 eV. The optical constants n and k has also been determined from the transmittance data. The static dielectric constant is found to be 0.851. The wide band gap and the less dielectric constant suggest the suitability of this compound material for photoconductive applications. ( 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Influence of the substrate temperature on the structural, optical, and electrical properties of tin selenide thin films deposited by thermal evaporation method

    N. Kumar
    Abstract Thin films of tin selenide (SnSe) were deposited on sodalime glass substrates, which were held at different temperatures in the range of 350-550 K, from the pulverized compound material using thermal evaporation method. The effect of substrate temperature (Ts) on the structural, morphological, optical, and electrical properties of the films were investigated using x-ray diffraction analysis (XRD), scanning electron microscopy (SEM), transmission measurements, and Hall-effect characterization techniques. The temperature dependence of the resistance of the films was also studied in the temperature range of 80-330 K. The XRD spectra and the SEM image analyses suggest that the polycrystalline thin films having uniform distribution of grains along the (111) diffraction plane was obtained at all Ts. With the increase of Ts the intensity of the diffraction peaks increased and well-resolved peaks at 550 K, substrate temperature, were obtained. The analysis of the data of the optical transmission spectra suggests that the films had energy band gap in the range of 1.38-1.18 eV. Hall-effect measurements revealed the resistivity of films in the range 112-20 , cm for films deposited at different Ts. The activation energy for films deposited at different Ts was in the range of 0.14 eV-0.28 eV as derived from the analysis of the data of low-temperature resistivity measurements. ( 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Effects of annealing on structural, electrical and optical properties of AgGa(Se0.5S0.5)2 thin films deposited by using sintered stoichometric powder

    H. Karaagac
    Abstract The structural, electrical and optical properties of AgGa(Se0.5S0.5 )2 thin films deposited by using the thermal evaporation method have been investigated as a function of annealing in the temperature range of 450,600 C. X-ray diffraction (XRD) analysis showed that the structural transformation from amorphous to polycrystalline structure started at 450 oC with mixed binary phases of Ga2Se3, Ga2S3, ternary phase of AgGaS2 and single phase of S. The compositional analysis with the energy dispersive X-ray analysis (EDXA) revealed that the as-grown film has different elemental composition with the percentage values of Ag, Ga, Se and S being 5.58, 27.76, 13.84 and 52.82 % than the evaporation source powder, and the detailed information about the stoichometry and the segregation mechanisms of the constituent elements in the structure have been obtained. The optical band gap values as a function of annealing temperature were calculated as 2.68, 2.85, 2.82, 2.83, and 2.81 eV for as-grown, annealed at 450, 500, 550, and 600 C samples, respectively. It was determined that these changes in the band gap are related with the structural changes with annealing. The temperature dependent conductivity measurements were carried out in the temperature range of 250-430 K for all samples. The room temperature resistivity value of as-grown film was found to be 0.7x108 (,-cm) and reduced to 0.9x107 (,-cm) following to the annealing. From the variation of electrical conductivity as a function of the ambient temperature, the activation energies at specific temperature intervals for each sample were evaluated. ( 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Temperature-tuned band gap energy and oscillator parameters of Tl2InGaSe4 semiconducting layered single crystals

    N. M. Gasanly
    Abstract The optical properties of Tl2InGaSe4 layered single crystals have been studied through the transmission and reflection measurements in the wavelength range of 500-1100 nm. The analysis of room temperature absorption data revealed the presence of both optical indirect and direct transitions with band gap energies of 1.86 and 2.05 eV, respectively. Transmission measurements carried out in the temperature range of 10-300 K revealed that the rate of change of the indirect band gap with temperature is , = , 4.4 10 -4 eV/K. The absolute zero value of the band gap energy was obtained as Egi(0) = 1.95 eV. The dispersion of the refractive index is discussed in terms of the single oscillator model. The refractive index dispersion parameters: oscillator wavelength and strength were found to be 2.53 10,7 m and 9.64 1013 m,2, respectively. ( 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Investigation of optical band gap in potassium acid phthalate single crystal

    S. Krishnan
    Abstract Optical absorption in photonic crystals of potassium acid phthalate has been measured at room temperature, from which the band gap has been determined and the optical band gap was calculated by using absorption spectrum. The analysis of absorption coefficient in the absorption region reveals a direct band gap of 3.70 eV. Further this study includes the theoretical calculations to determine the optical constant of the material and a technique for photonic band gap tuning which is minimally required to develop the optoelectronic device. It was confirmed that potassium acid phthalate crystal has maximum transparency in the entire visible region and hence it exhibits industrial application oriented properties. ( 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Structural, electrical and optical properties of Ge implanted GaSe single crystals grown by Bridgman technique

    H. Karaa
    Abstract Structural, optical and electrical properties of Ge implanted GaSe single crystal have been studied by means of X-Ray Diffraction (XRD), temperature dependent conductivity and photoconductivity (PC) measurements for different annealing temperatures. It was observed that upon implanting GaSe with Ge and applying annealing process, the resistivity is reduced from 2.1 109 to 6.5 105 ,-cm. From the temperature dependent conductivities, the activation energies have been found to be 4, 34, and 314 meV for as-grown, 36 and 472 meV for as-implanted and 39 and 647 meV for implanted and annealed GaSe single crystals at 500C. Calculated activation energies from the conductivity measurements indicated that the transport mechanisms are dominated by thermal excitation at different temperature intervals in the implanted and unimplanted samples. By measuring photoconductivity (PC) measurement as a function of temperature and illumination intensity, the relation between photocurrent (IPC) and illumination intensity (,) was studied and it was observed that the relation obeys the power law, IPC ,,n with n between 1 and 2, which is indication of behaving as a supralinear character and existing continuous distribution of localized states in the band gap. As a result of transmission measurements, it was observed that there is almost no considerable change in optical band gap of samples with increasing annealing temperatures for as-grown GaSe; however, a slight shift of optical band gap toward higher energies for Ge-implanted sample was observed with increasing annealing temperatures. ( 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Effect of substrate temperature on the properties of vacuum evaporated indium selenide thin films

    C. Viswanathan
    Abstract Thin films of InSe were obtained by thermal evaporation techniques on glass substrates maintained at various temperatures (Tsb = 30, 400C). X-ray diffraction analysis showed the occurrence of amorphous to polycrystalline transformation in the films deposited at higher substrate temperature (400C). The polycrystalline films were found to have a hexagonal lattice. Compositions of these films have been characterized by EDAX and the surface analysis by scanning electron microscopy. Optical properties of the films, investigated by using spectrophotometer transmittance spectra in the wavelength range (300 , 1100 nm), were explained in terms of substrate temperatures. Films formed at room temperature showed an optical band gap (Egopt) 1.56 eV; where as the films formed at 400C were found to have a Egopt of 1.92 eV. The increase in the value of Egopt with Tsb treatment is interpreted in terms of the density of states model as proposed by Mott and Davis. The analysis of current -Voltage characteristics, based on space charge limited currents (SCLC) measurements, confirms the exponential decrease of density of states from the conduction band edge towards the Fermi level for both the amorphous and polycrystalline films. ( 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Preparation and investigation of (CuInSe2)x(2ZnSe)1-x and (CuInTe2)x(2ZnTe)1-x solid solution crystals

    I. V. Bodnar
    Abstract The (CuInSe2)x(2ZnSe)1-x and (CuInTe2)x(2ZnTe)1-x solid solution crystals prepared by Bridgman method and chemical vapor transport have been studied. The nature of the crystalline phases, the local structure homogeneity and composition of these materials have been investigated by X-ray diffraction (XRD) and Electron Probe Microanalysis (EPMA) methods. The analysis revealed the presence of chalcopyrite-sphalerite phase transition between 0.6 , X , 0.7. Lattice constants, value of , position parameter and bond length between atoms were also calculated. It was found that the lattice parameters exhibit a linear dependence versus composition. The transmission spectra of solid solution crystals in the region of the main absorption edge were studied. It was established that the optical band gap of these materials changes non-linearly with the X composition. ( 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Self-Organization of a Highly Integrated Silicon Nanowire Network on a Si(110),16,,2 Surface by Controlling Domain Growth

    Ie-Hong Hong
    Abstract Here, bottom-up nanofabrication for the two-dimensional self-organization of a highly integrated, well-defined silicon nanowire (SiNW) mesh on a naturally-patterned Si(110),16,,2 surface by controlling the lateral growths of two non-orthogonal 16,,2 domains is reported. This self-ordered nanomesh consists of two crossed arrays of parallel-aligned SiNWs with nearly identical widths of 1.8,2.5,nm and pitches of 5.0,5.9,nm, and is formed over a mesoscopic area of 300,,270,nm2 so as to show a high integration density in excess of 104,m,2. These crossed SiNWs exhibit semiconducting character with an equal band gap of ,0.95,eV as well as unique quantum confinement effect. Such an ultrahigh-density SiNW network can serve as a versatile nanotemplate for nanofabrication and nanointegration of the highly-integrated metal-silicide or molecular crossbar nanomesh on Si(110) surface for a broad range of device applications. Also, the multi-layer, vertically-stacked SiNW networks can be self-assembled through hierarchical growth, which opens the possibility for creating three-dimensionally interconnected crossbar circuits. The ability to self-organize an ultrahigh-density, functional SiNW network on a Si(110) surface represents a simple step toward the fabrication of highly-integrated crossbar nanocircuits in a very straightforward, fast, cost-effective, and high throughput process. [source]

    Copolymers of Cyclopentadithiophene and Electron-Deficient Aromatic Units Designed for Photovoltaic Applications

    Johan C. Bijleveld
    Abstract Alternating copolymers based on cyclopentadithiophene (CPDT) and five different electron-deficient aromatic units with reduced optical band gaps are synthesized via Suzuki coupling. All polymers show a significant photovoltaic response when mixed with a fullerene acceptor. The frontier orbital levels of the new polymers are designed to minimize energy losses by increasing the open-circuit voltage with respect to the optical band gap, while maintaining a high coverage of the absorption with the solar spectrum. The best cells are obtained for a copolymer of CPDT and benzooxadiazole (BO) with a band gap of 1.47,eV. This cell gives a short-circuit current of 5.4,mA cm,2, an open-circuit voltage of 0.78,V, and a fill factor of 0.6, resulting in a power conversion efficiency of about 2.5%. [source]

    Molecular Design of Unsymmetrical Squaraine Dyes for High Efficiency Conversion of Low Energy Photons into Electrons Using TiO2 Nanocrystalline Films

    Thomas Geiger
    Abstract An optimized unsymmetrical squaraine dye 5-carboxy-2-[[3-[(2,3-dihydro-1, 1-dimethyl-3-ethyl-1H -benzo[e]indol-2-ylidene)methyl]-2-hydroxy-4-oxo-2-cyclobuten-1-ylidene]methyl]-3,3-dimethyl-1-octyl-3H -indolium (SQ02) with carboxylic acid as anchoring group is synthesized for dye-sensitized solar cells (DSCs). Although the , -framework of SQ02 is insignificantly extended compared to its antecessor squaraine dye SQ01, photophysical measurements show that the new sensitizer has a much higher overall conversion efficiency , of 5.40% which is improved by 20% when compared to SQ01. UV-vis spectroscopy, cyclic voltammetry and time dependent density functional theory calculations are accomplished to rationalize the higher conversion efficiency of SQ02. A smaller optical band gap including a higher molar absorption coefficient leads to improved light harvesting of the solar cell and a broadened photocurrent spectrum. Furthermore, all excited state orbitals relevant for the ,,,* transition in SQ02 are delocalized over the carboxylic acid anchoring group, ensuring a strong electronic coupling to the conduction band of TiO2 and hence a fast electron transfer. [source]

    The Energy of Charge-Transfer States in Electron Donor,Acceptor Blends: Insight into the Energy Losses in Organic Solar Cells

    Dirk Veldman
    Abstract Here, a general experimental method to determine the energy ECT of intermolecular charge-transfer (CT) states in electron donor,acceptor (D,A) blends from ground state absorption and electrochemical measurements is proposed. This CT energy is calibrated against the photon energy of maximum CT luminescence from selected D,A blends to correct for a constant Coulombic term. It is shown that ECT correlates linearly with the open-circuit voltage (Voc) of photovoltaic devices in D,A blends via eVoc,=,ECT,,,0.5,eV. Using the CT energy, it is found that photoinduced electron transfer (PET) from the lowest singlet excited state (S1 with energy Eg) in the blend to the CT state (S1,,,CT) occurs when Eg,,,ECT,>,0.1,eV. Additionally, it is shown that subsequent charge recombination from the CT state to the lowest triplet excited state (ET) of D or A (CT,,,T1) can occur when ECT,,,ET,>,0.1,eV. From these relations, it is concluded that in D,A blends optimized for photovoltaic action: i) the maximum attainable Voc is ultimately set by the optical band gap (eVoc,=,Eg,,,0.6,eV) and ii) the singlet,triplet energy gap should be ,EST,<,0.2,eV to prevent recombination to the triplet state. These favorable conditions have not yet been met in conjugated materials and set the stage for further developments in this area. [source]

    Traversing the Metal-Insulator Transition in a Zintl Phase: Rational Enhancement of Thermoelectric Efficiency in Yb14Mn1,xAlxSb11,

    Eric S. Toberer
    Abstract For high temperature thermoelectric applications, Yb14MnSb11 has a maximum thermoelectric figure of merit (zT) of ,1.0 at 1273,K. Such a high zT is found despite a carrier concentration that is higher than typical thermoelectric materials. Here, we reduce the carrier concentration with the discovery of a continuous transition between metallic Yb14MnSb11 and semiconducting Yb14AlSb11. Yb14Mn1-xAlxSb11 forms a solid solution where the free carrier concentration gradually changes as expected from the Zintl valence formalism. Throughout this transition the electronic properties are found to obey a rigid band model with a band gap of 0.5,eV and an effective mass of 3 me. As the carrier concentration decreases, an increase in the Seebeck coefficient is observed at the expense of an increased electrical resistivity. At the optimum carrier concentration, a maximum zT of 1.3 at 1223,K is obtained, which is more than twice that of the state-of-the-art Si0.8Ge0.2 flown by NASA. [source]

    New Host Containing Bipolar Carrier Transport Moiety for High-Efficiency Electrophosphorescence at Low Voltages

    ADVANCED MATERIALS, Issue 6 2009
    Zhi Qiang Gao
    A new host material for use in phosphorescent OLEDs with desirable electronic properties has been synthesized. The material exhibits superior carrier-transport properties, a narrow optical band gap, relatively high triplet energy, and high thermal stability. It is synthesized by integrating hole-transporting carbazole groups into an electron-transporting phenanthroline core (see figure), and is demonstrated to be an excellent host for phosphorescent dopant emitters. [source]

    Tribology,Structure Relationships in Silicon Oxycarbide Thin Films

    Joseph V. Ryan
    Silicon oxycarbide is a versatile material system that is attractive for many applications because of its ability to tune properties such as chemical compatibility, refractive index, electrical conductivity, and optical band gap through changes in composition. One particularly intriguing application lies in the production of biocompatible coatings with good mechanical properties. In this paper, we report on the wide range of mechanical and tribological property values exhibited by silicon oxycarbide thin films deposited by reactive radio frequency magnetron sputtering. Through a change in oxygen partial pressure in the sputtering plasma, the composition of the films was controlled to produce relatively pure SiO2, carbon-doped SiC, and compositions between these limits. Hardness values were 8,20 GPa over this range and the elastic modulus was measured to be between 60 and 220 GPa. We call attention to the fit of the mechanical data to a simple additive bond-mixture model for property prediction. Tribological parameters were measured using a ball-on-disk apparatus and the samples exhibited the same general trends for friction coefficient and wear rate. One film is shown to produce variable low friction behavior and low wear rate, which suggests a solid-state self-lubrication process because of heterogeneity on the nanometer scale. [source]

    Infiltration and Inversion of Holographically Defined Polymer Photonic Crystal Templates by Atomic Layer Deposition,

    ADVANCED MATERIALS, Issue 12 2006
    S. King
    Practical methods of microfabrication are vital for the development of photonic-crystal-based signal processing. However, extension of the optical methods that dominate integrated circuit fabrication to three dimensions is challenging. This communication reports an essential step for creation of devices operating within a full photonic band gap: atomic layer deposition is used to create the high-index TiO2 replicas of holographically defined photonic crystals shown in the figure. [source]

    Chemical surface passivation of 3C-SiC nanocrystals: A first-principle study

    A. Trejo
    Abstract The effect of the chemical surface passivation, with hydrogen atoms, on the energy band gap of porous cubic silicon carbide (PSiC) was investigated. The pores are modeled by means of the supercell technique, in which columns of Si and/or C atoms are removed along the [001] direction. Within this supercell model, morphology effects can be analyzed in detail. The electronic band structure is performed using the density functional theory based on the generalized gradient approximation. Two types of pores are studied: C-rich and Si-rich pores surface. The enlargement of energy band gap is greater in the C-rich than Si-rich pores surface. This supercell model emphasizes the interconnection between 3C-SiC nanocrystals, delocalizing the electronic states. However, the results show a clear quantum confinement signature, which is contrasted with that of nanowire systems. The calculation shows a significant response to changes in surface passivation with hydrogen. The chemical tuning of the band gap opens the possibility plenty applications in nanotechnology. 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2455,2461, 2010 [source]

    Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

    Hong Zhang
    Abstract The first principle density functional theory method SIESTA has been used to compute the band gap of several polynitroaromatic explosives, such as TATB, DATB, TNT, and picric acid. In these systems, the weakest bond is the one between an NO2 group and the aromatic ring. The bond dissociation energy (BDE) alone cannot predicate the relative sensitivity to impact of these four systems correctly. It was found that their relative impact sensitivity could be explained by considering the BDE and the band gap value of the crystal state together. 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source]

    Physically and chemically modified polycarbonate by metal ion implantation

    Rashi Nathawat
    Abstract Changes in physical and chemical properties have been studied for polycarbonate (PC) implanted by 100 keV Ni+ with various fluences from 1 1014 to 1 1016 ions/cm2. Changes in the surface morphology and composition have been observed with atomic force microscopy and X-ray diffraction (XRD). Ni particles as precipitates in PC were observed by cross-section transmission electron microscopy at the 100-nm depth. Ion implantation induces changes in the topography of PC as indicated by a dramatic increase in surface roughness with ion fluence. Implanted metal ions show direct evidence of compound formation on the surface. Chemical changes in the surface region have been observed by Raman spectroscopy and UV,vis spectroscopy. UV,vis absorption analysis indicates a drastic decline in optical band gap from 5.46 to 1.76 eV at an implanted dose of 1 1016 ions/cm2. It is shown that partial destruction of the original chemical bonding under ion implantation leads to the creation of new amorphous and graphite-like structures, which are confirmed by Raman spectroscopy. 2009 Wiley Periodicals, Inc. Adv Polym Techn 27:143,151, 2008; Published online in Wiley InterScience ( DOI 10.1002/adv.20130 [source]

    Optical and thermo electrical properties of ZnO nano particle filled polystyrene

    Mulayam S. Gaur
    Abstract The study of optical and thermally stimulated electrical properties such as optical band gap, refractive index, X-ray spectra, SEM spectra, thermally stimulated discharge current (TSDC), differential scanning calorimetry (DSC) have been undertaken in ZnO nanoparicle filled polystyrene nanocomposite thin film of 30 ,m thickness. The appearance of single TSDC peak at temperature 408 5 K in nanocomposite samples shows the charge carriers injected from deeper trapping levels. It is due to the modification of surface and bulk properties of polystyrene by filling of ZnO nanoparticles. In other hand, the strong interaction of nanoparticles with polymer matrix is the expected reason of improvement of crystallite size, optical energy band gap, refractive index, TSDC, glass transition temperature, and charge storage. It is confirmed from SEM images that the modifications of these properties are caused by creation of clusters in amorphous,crystalline boundaries of pristine polystyrene. 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010 [source]

    DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states

    Wen Lai Huang
    Abstract The electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts have been calculated with and without Bi 5d states using the experimental lattice parameters, via the plane-wave pseudopotential method based on density functional theory (DFT). BiOF exhibits a direct band gap of 3.22 or 3.12 eV corresponding to the adoption of Bi 5d states or not. The indirect band gaps of BiOCl, BiOBr, and BiOI are 2.80, 2.36, and 1.75 eV, respectively, if calculated with Bi 5d states, whereas the absence of Bi 5d states reduces them to 2.59, 2.13, and 1.53 eV successively. The calculated gap characteristics and the falling trend of gap width with the increasing X atomic number agree with the experimental results, despite the common DFT underestimation of gap values. The shapes of valence-band tops and conduction-band bottoms are almost independent of the involvement of Bi 5d states. The indirect characteristic becomes more remarkable, and the conduction-band bottom flattens in the sequence of BiOCl, BiOBr, and BiOI. Both O 2p and X np (n = 2, 3, 4, and 5 for X = F, Cl, Br, and I, respectively) states dominate the valence bands, whereas Bi 6p states contribute the most to the conduction bands. With the growing X atomic number, the localized X np states shift closer toward the valence-band tops, and the valence and conduction bandwidths evolve in opposite trends. Atomic and bond populations have also been explored to elucidate the atomic interactions, along with the spatial distribution of orbital density. 2008 Wiley Periodicals, Inc. J Comput Chem, 2009 [source]

    Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory,

    Lindsay E. Roy
    Abstract We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) and high-resolution photoemission (PES) measurement on a single crystal of UO2. Angle-resolved photoemission data show a slight dispersion in the f -orbital derived bands in good agreement with the HSE band structure. The effect of spin-orbit coupling on the HSE band gap has also been calculated and found to be negligible. 2008 Wiley Periodicals, Inc. J Comput Chem, 2008 [source]

    Synthesis and characterization of a thiadiazole/benzoimidazole-based copolymer for solar cell applications

    Guan-yu Chen
    Abstract In this study, we synthesized a new polymer, PCTDBI, containing alternating carbazole and thiadiazole-benzoimidazole (TDBI) units. This polymer (number-average molecular weight = 25,600 g mol,1), which features a planar imidazole structure into the polymeric main chain, possesses reasonably good thermal properties (Tg = 105 C; Td = 396 C) and an optical band gap of 1.75 eV that matches the maximum photon flux of sunlight. Electrochemical measurements revealed an appropriate energy band offset between the polymer's lowest unoccupied molecular orbital and that of PCBM, thereby allowing efficient electron transfer between the two species. A solar cell device incorporating PCTDBI and PCBM at a blend ratio of 1:2 (w/w) exhibited a power conversion efficiency of 1.20%; the corresponding device incorporating PCTDBI and PC71BM (1:2, w/w) exhibited a PCE of 1.84%. 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2010 [source]

    Carbazolevinylene-based polymers and model compounds with oxadiazole and triphenylamine segments: Synthesis, photophysics, and electroluminescence

    Panagiotis D. Vellis
    Abstract Two new soluble alternating carbazolevinylene-based polymers POXD and PTPA as well as the corresponding model compounds MOXD and MTPA were synthesized by Heck coupling. POXD and MOXD contained 2,5-diphenyloxadiazole segments, while PTPA and MTPA contained triphenylamine segments. All samples displayed high thermal stability. The polymers had higher glass transition temperature (Tg) than their corresponding model compounds. The samples showed absorption maximum at 364,403 nm with optical band gap of 2.62,2.82 eV. They emitted blue-green light with photoluminescence (PL) emission maximum at 450,501 nm and PL quantum yields in THF solution of 0.15,0.36. The absorption and the PL emission maxima of PTPA and MTPA were blue-shifted as compared to those of POXD and MOXD. The electroluminescence (EL) spectra of multilayered devices made using four materials exhibited bluish green emissions, which is well consistent with PL spectra. The EL devices made using poly(vinyl carbazole) doped with MOXD and MTPA as emitting materials showed luminances of 12.1 and 4.8 cd m,2. POXD and PTPA exhibited 25.4, and 96.3 cd m,2, respectively. The polymer containing the corresponding molecules in the repeating group showed much higher device performances. Additionally, POXD and MOXD exhibited better stability of external quantum efficiency (EQE) and luminous efficiency with current density resulting from enhancing the electron transporting properties. 2008 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 5592,5603, 2008 [source]

    Poly(triarylamine): Its synthesis, properties, and blend with polyfluorene for white-light electroluminescence

    Hung-Yi Lin
    Abstract A new high-molecular-weight poly(triarylamine), poly[di(1-naphthyl)-4-anisylamine] (PDNAA), was successfully synthesized by oxidative coupling polymerization from di(1-naphthyl)-4-anisylamine (DNAA) with FeCl3 as an oxidant. PDNAA was readily soluble in common organic solvents and could be processed into freestanding films with high thermal decomposition and softening temperatures. Cyclic voltammograms of DNAA and PDNAA exhibited reversible oxidative redox couples at the potentials of 0.85 and 0.85 V, respectively, because of the oxidation of the main-chain triarylamine unit. This suggested that PDNAA is a hole-transporting material with an estimated HOMO level of 5.19 eV. The absorption maximum of a PDNAA film appeared at 370 nm, with an estimated band gap of 2.86 eV from the absorption edge. Unusual multiple photoluminescence maxima were observed at 546 nm, and this suggested its potential application in white-light-emission devices. Nearly white-light-emission devices could be obtained with either a bilayer-structure approach {indium tin oxide/poly(ethylenedioxythiophene):poly(styrene sulfonate)/PDNAA/poly[2,7-(9,9-dihexylfluorene)] (PF)/Ca} or a polymer-blend approach (PF/PDNAA = 95:5). The luminance yield and maximum external quantum efficiency of the light-emitting diode with the PF/PDNAA blend as the emissive layer were 1.29 cd/A and 0.71%, respectively, and were significantly higher than those of the homopolymer. This study suggests that the PDNAA is a versatile material for electronic and optoelectronic applications. 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 1727,1736, 2007 [source]