Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study
نویسندگان
چکیده
منابع مشابه
A Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
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α-acyloxycarboxamides are synthesized from three component Passerini reaction between indane-1,2,3-trione, isocyanides, and thiophenecarboxylic acids in quantitative yields. The structures of the final products were confirmed by IR, 1H and 13C NMR spectroscopy, mass spectrometry, and elemental analysis. The B3LYP/HF calculations for computation of 1H an...
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Strained-layer heterojunctions and superlattices have recently shown tremendous potential for device applications because of their flexibility for tailoring the electronic band structure. We present a theoretical model to predict the band offsets at both latticematched and pseudomorphic strained-layer interfaces. The theory is based on the localdensity-functional pseudopotential formalism, and ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2013
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.88.035305