Strong Interplay between Structure and Electronic Properties in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>CuIn</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi mathvariant="bold">S</mml:mi><mml:mo>,</mml:mo><mml:mi>Se</mml:mi><mml:msub><mml:mo stretchy="false">)</mml:mo><mml:mn>2</mml:mn></mml:msub></mml:math>: A First-Principles Study

Vidal, Julien; Botti, Silvana; Olsson, Pär; Guillemoles, Jean‐François; Reining, Lucia

doi:10.1103/physrevlett.104.056401

Cited by 148 publications

(183 citation statements)

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“…The scCOHSEX+G 0 W 0 (scGW) scheme has been successfully applied to a wide range of materials, 11,[13][14][15][16] yielding fundamental band gaps (as opposed to the smaller optical gaps) and band structures, often in good agreement with experiment. Nevertheless, when applied to IB materials doped with high concentrations of transition metals, even these many-body corrections become prohibitively expensive for all but the smallest systems.…”

Section: -9mentioning

confidence: 72%

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

et al. 2011

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The cadmium and magnesium indium sulfides are medium-gap semiconductors demonstrating a propensity to form intermediate band materials when doped with transition metals. The inherent structural diversity exhibited by M +2 In2S4 thiospinels and related AB2X4 compounds often preclude definitive experimental determination of the band gap width and type of transition. Employing a series of traditional semi-local functionals (LDA, PBE, TPSS) and the screened hybrid HSE, band gaps, projected densities of states and band structures are calculated for the normal, full inverse and intermediate configurations of [Cd/Mg]8In16S32. Band structures and band gaps are also obtained via self-consistent many-body methods, using the static Coulomb-hole and screened exchange approximation to GW as a starting point for perturbative G0W0 calculations. Comparison to experiment indicates that HSE provides an accurate, computationally-efficient and relatively rapid means for predicting band gap properties in spinel-type photovoltaic materials.

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Section: -9mentioning

confidence: 72%

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

et al. 2011

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“…as obtained with the full QSGW, but the band gap (Γ 6 -Γ 7 ) is smaller, E g =0. 31 eV and E 0 = 0.37 eV. The SO splitting is ∆ 0 = -0.07 eV.…”

Section: IImentioning

confidence: 99%

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

et al. 2011

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The electronic structures of mercury chalcogenides in the zincblende structure have been calculated within the LDA, GW (G0W0, "one-shot") and Quasi-particle Self-consistent GW (QSGW) approximations, including spin-orbit (SO) coupling. The slight tendency to overestimation of band gaps by QSGW is avoided by using a hybrid scheme (20 % LDA and 80 % QSGW). The details of the GW bands near the top of the valence bands differ significantly from the predictions obtained by calculations within the LDA. The results obtained by G0W0 depend strongly on the starting wave functions and are thus quite different from those obtained from QSGW. Within QSGW, HgS is found to be a semiconductor, with a Γ6 s-like conduction-band minimum state above the valencetop Γ7 and Γ8 ("negative" SO splitting). HgSe and HgTe have "negative" gaps (inverted band structures), but for HgTe the Γ7 state is below Γ6 due to the large Te SO-splitting, in contrast to HgSe where Γ6 is below Γ7. There appears to be significant differences, in particular for HgSe and HgS, between the ordering of the band edge states as obtained from experiments and theory.

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“…However, the electronic states of the CIGS compounds are known to be very sensitive to modifications of the internal structural parameters. 11,12 This fact necessitates a proper description of the microscopic atomic structure of CIGS alloys, and it motivates our choice to work with supercells, despite the increased computational cost.…”

Section: Density Functional Theory Calculationsmentioning

confidence: 99%

Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

Sarmiento-Pérez

Botti

Schnohr

et al. 2014

Journal of Applied Physics

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Element-specific unoccupied electronic states of Cu(In,Ga)S 2 were studied as a function of the In/Ga ratio by combining X-ray absorption spectroscopy with density functional theory calculations. The S absorption edge shifts with changing In/Ga ratio as expected from the variation of the band gap. In contrast, the cation edge positions are largely independent of composition despite the changing band gap. This unexpected behavior is well reproduced by our calculations and originates from the dependence of the electronic states on the local atomic environment. The changing band gap arises from a changing spatial average of these localized states with changing alloy composition.

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Strong Interplay between Structure and Electronic Properties inCuIn(S,Se)2: A First-Principles Study

Cited by 148 publications

References 37 publications

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

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