About: Electronic properties of chalcopyrite CuAlX2(X = S, Se, Te) compounds

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We present results of the band structure and density of states for the chalcopyrite compounds CuAlX2 (X = S, Se, Te) using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. Our calculations show that these compounds are direct band gap semiconductors. The energy gap decreases when S is replaced by Se and Se replaced by Te in agreement with the experimental data. The values of our calculated energy gaps are closer to the experimental data than the previous calculations. The electronic structure of the upper valence band is dominated by the Cu-d and X-p interactions. The existence of Cu-d states in the upper valence band has significant effect on the optical band gap. (C) 2008 Elsevier Ltd. All rights reserved. We present results of the band structure and density of states for the chalcopyrite compounds CuAlX2 (X = S, Se, Te) using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. Our calculations show that these compounds are direct band gap semiconductors. The energy gap decreases when S is replaced by Se and Se replaced by Te in agreement with the experimental data. The values of our calculated energy gaps are closer to the experimental data than the previous calculations. The electronic structure of the upper valence band is dominated by the Cu-d and X-p interactions. The existence of Cu-d states in the upper valence band has significant effect on the optical band gap. (C) 2008 Elsevier Ltd. All rights reserved. (en)
Title	Electronic properties of chalcopyrite CuAlX2(X = S, Se, Te) compounds Electronic properties of chalcopyrite CuAlX2(X = S, Se, Te) compounds (en)
skos:prefLabel	Electronic properties of chalcopyrite CuAlX2(X = S, Se, Te) compounds Electronic properties of chalcopyrite CuAlX2(X = S, Se, Te) compounds (en)
skos:notation	RIV/67179843:_____/08:00343313!RIV11-AV0-67179843
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z60870520), Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	11-12
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Centrum výzkumu globální změny AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	365841
http://linked.open...ai/riv/idVysledku	RIV/67179843:_____/08:00343313
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	chalcopyrite; semiconductors; electronic structure; density functional theory (en)
http://linked.open.../riv/klicoveSlovo	electronic structure chalcopyrite semiconductors density functional theory
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[44D14C514514]
http://linked.open...i/riv/nazevZdroje	Solid State Communications
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	145
http://linked.open...iv/tvurceVysledku	Auluck, S. Reshak, Ali H
http://linked.open...ain/vavai/riv/wos	000253688900012
http://linked.open...n/vavai/riv/zamer	Spatial and functional dynamics of biological, ecological and socio-economic systems interacting with global climatic change Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	0038-1098
number of pages	6 (xsd:int)

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