Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals
TL;DR: Using first-principles all-electron band structure method, the authors systematically calculated the natural band offsets ΔEv between all II-VI and separately between III-V semiconductor compounds and found that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum.
Abstract: Using first-principles all-electron band structure method, we have systematically calculated the natural band offsets ΔEv between all II–VI and separately between III–V semiconductor compounds Fundamental regularities are uncovered: for common-cation systems ΔEv decreases when the cation atomic number increases, while for common-anion systems ΔEv decreases when the anion atomic number increases We find that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum and thus the observed chemical trends
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TL;DR: In this article, the authors present a comprehensive, up-to-date compilation of band parameters for the technologically important III-V zinc blende and wurtzite compound semiconductors.
Abstract: We present a comprehensive, up-to-date compilation of band parameters for the technologically important III–V zinc blende and wurtzite compound semiconductors: GaAs, GaSb, GaP, GaN, AlAs, AlSb, AlP, AlN, InAs, InSb, InP, and InN, along with their ternary and quaternary alloys. Based on a review of the existing literature, complete and consistent parameter sets are given for all materials. Emphasizing the quantities required for band structure calculations, we tabulate the direct and indirect energy gaps, spin-orbit, and crystal-field splittings, alloy bowing parameters, effective masses for electrons, heavy, light, and split-off holes, Luttinger parameters, interband momentum matrix elements, and deformation potentials, including temperature and alloy-composition dependences where available. Heterostructure band offsets are also given, on an absolute scale that allows any material to be aligned relative to any other.
6,349 citations
TL;DR: In this paper, a comprehensive and up-to-date compilation of band parameters for all of the nitrogen-containing III-V semiconductors that have been investigated to date is presented.
Abstract: We present a comprehensive and up-to-date compilation of band parameters for all of the nitrogen-containing III–V semiconductors that have been investigated to date. The two main classes are: (1) “conventional” nitrides (wurtzite and zinc-blende GaN, InN, and AlN, along with their alloys) and (2) “dilute” nitrides (zinc-blende ternaries and quaternaries in which a relatively small fraction of N is added to a host III–V material, e.g., GaAsN and GaInAsN). As in our more general review of III–V semiconductor band parameters [I. Vurgaftman et al., J. Appl. Phys. 89, 5815 (2001)], complete and consistent parameter sets are recommended on the basis of a thorough and critical review of the existing literature. We tabulate the direct and indirect energy gaps, spin-orbit and crystal-field splittings, alloy bowing parameters, electron and hole effective masses, deformation potentials, elastic constants, piezoelectric and spontaneous polarization coefficients, as well as heterostructure band offsets. Temperature an...
2,525 citations
TL;DR: Li et al. as mentioned in this paper provided an overview of the concept of heterojunction construction and more importantly, the current state-of-the-art for the efficient, visible-light driven junction water splitting photo(electro)catalysts reported over the past ten years.
Abstract: Solar driven catalysis on semiconductors to produce clean chemical fuels, such as hydrogen, is widely considered as a promising route to mitigate environmental issues caused by the combustion of fossil fuels and to meet increasing worldwide demands for energy. The major limiting factors affecting the efficiency of solar fuel synthesis include; (i) light absorption, (ii) charge separation and transport and (iii) surface chemical reaction; therefore substantial efforts have been put into solving these problems. In particular, the loading of co-catalysts or secondary semiconductors that can act as either electron or hole acceptors for improved charge separation is a promising strategy, leading to the adaptation of a junction architecture. Research related to semiconductor junction photocatalysts has developed very rapidly and there are a few comprehensive reviews in which the strategy is discussed (A. Kudo and Y. Miseki, Chemical Society Reviews, 2009, 38, 253–278, K. Li, D. Martin, and J. Tang, Chinese Journal of Catalysis, 2011, 32, 879–890, R. Marschall, Advanced Functional Materials, 2014, 24, 2421–2440). This critical review seeks to give an overview of the concept of heterojunction construction and more importantly, the current state-of-the art for the efficient, visible-light driven junction water splitting photo(electro)catalysts reported over the past ten years. For water splitting, these include BiVO4, Fe2O3, Cu2O and C3N4, which have attracted increasing attention. Experimental observations of the proposed charge transfer mechanism across the semiconductor/semiconductor/metal junctions and the resultant activity enhancement are discussed. In parallel, recent successes in the theoretical modelling of semiconductor electronic structures at interfaces and how these explain the functionality of the junction structures is highlighted.
1,891 citations
TL;DR: The fundamental properties and synthesis methods of core/shell and core/multiple shell structures of II- VI, IV-VI, and III-V semiconductors are discussed.
Abstract: Colloidal core/shell nanocrystals contain at least two semiconductor materials in an onionlike structure. The possibility to tune the basic optical properties of the core nanocrystals, for example, their fluorescence wavelength, quantum yield, and lifetime, by growing an epitaxial-type shell of another semiconductor has fueled significant progress on the chemical synthesis of these systems. In such core/shell nanocrystals, the shell provides a physical barrier between the optically active core and the surrounding medium, thus making the nanocrystals less sensitive to environmental changes, surface chemistry, and photo-oxidation. The shell further provides an efficient passivation of the surface trap states, giving rise to a strongly enhanced fluorescence quantum yield. This effect is a fundamental prerequisite for the use of nanocrystals in applications such as biological labeling and light-emitting devices, which rely on their emission properties. Focusing on recent advances, this Review discusses the fundamental properties and synthesis methods of core/shell and core/multiple shell structures of II-VI, IV-VI, and III-V semiconductors.
1,806 citations
TL;DR: In this paper, a red, green and blue quantum-dot LEDs are realized by customizing the nanostructure of the quantum dots. But their performance was not as good as those of traditional LEDs.
Abstract: Bright, efficient red, green and blue quantum-dot LEDs are realized by customizing the nanostructure of the quantum dots.
832 citations
References
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TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Abstract: The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approximation for exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron potenial follows naturally from the variational principle. Both methods are sanctioned by the Hohenberg-Kohn theorem. Although the first method introduces an orbital-dependent single-particle potential, the second involves a local potential as in the Kohn-Sham scheme. We apply the first method to LSD and show that it properly conserves the number content of the exchange-correlation hole, while substantially improving the description of its shape. We apply this method to a number of physical problems, where the uncorrected LSD approach produces systematic errors. We find systematic improvements, qualitative as well as quantitative, from this simple correction. Benefits of SIC in atomic calculations include (i) improved values for the total energy and for the separate exchange and correlation pieces of it, (ii) accurate binding energies of negative ions, which are wrongly unstable in LSD, (iii) more accurate electron densities, (iv) orbital eigenvalues that closely approximate physical removal energies, including relaxation, and (v) correct longrange behavior of the potential and density. It appears that SIC can also remedy the LSD underestimate of the band gaps in insulators (as shown by numerical calculations for the rare-gas solids and CuCl), and the LSD overestimate of the cohesive energies of transition metals. The LSD spin splitting in atomic Ni and $s\ensuremath{-}d$ interconfigurational energies of transition elements are almost unchanged by SIC. We also discuss the admissibility of fractional occupation numbers, and present a parametrization of the electron-gas correlation energy at any density, based on the recent results of Ceperley and Alder.
16,027 citations
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
Abstract: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
10,743 citations
Journal Article•
TL;DR: The results of the election were reported by the National Resource for Computing in Chemistry (NCI) as discussed by the authors, a non-profit organization for information technology in the chemical industry, which is based at the Berkeley Lab.
Abstract: ., • ' % . ^ : K ~* B J£L~i0813_ 4JC-4 J NATIONAL RESOURCE FOR COMPUTATION IN CHEMISTRY^ '• • ' THE 81R0UND STATED 6|/THE ELECTION A - - .A r >'--H .1 ,4- v c ' M \>~ r tAWRfctftE BERKELEY LABORATORY «r National
9,385 citations
Book•
01 Jan 1969
6,280 citations
IBM1
TL;DR: In this paper, a theoretical model is presented to predict the band offsets at both lattice-matched and pseudomorphic strained-layer interfaces, based on the local density functional pseudopotential formalism and the ''model solid approach'' of Van de Walle and Martin.
Abstract: Semiconductor heterojunctions and superlattices have recently shown tremendous potential for device applications because of their flexibility for tailoring the electronic band structure. A theoretical model is presented to predict the band offsets at both lattice-matched and pseudomorphic strained-layer interfaces. The theory is based on the local-density-functional pseudopotential formalism and the ``model-solid approach'' of Van de Walle and Martin. This paper is intended as a self-contained description of the model, suitable for practical application. The results can be most simply expressed in terms of an ``absolute'' energy level for each semiconductor and deformation potentials that describe the effects of strain on the electronic bands. The model predicts reliable values for the experimentally observed lineups in a wide variety of test cases and can be used to explore which combinations of materials and configurations of the strains will lead to the desired electronic properties.
1,807 citations