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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F08%3A00009361" target="_blank" >RIV/60076658:12640/08:00009361 - isvavai.cz</a>
Alternative codes found
RIV/67179843:_____/08:00343313
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Electronic properties of chalcopyrite CuAlX2(X = S, Se, Te) compounds
Original language 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.
Czech name
Elektrické vlastnosti sloučenin chalkopyritu CuAlX2(X = S, Se, Te).
Czech description
Presentujeme výsledky struktury a hustoty stavů sloučenin chalkopyritu CuAlX2 (X = S, Se, Te) získané ?the state-of-the-art full potential linear augmented plane wave (FP-LAPW)? metodou. Naše výpočty ukazují, že tyto sloučeniny jsou přímo rozsahem energetických mezer polovodičů. Energetická mezera se snižuje, když S je nahrazeno Se a Se nahrazeno Te, což je v souladu s experimentálními daty.

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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