Elektronová pásová struktura AgCd2GaS4: teorie a experiment

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F08%3A00009378" target="_blank" >RIV/60076658:12640/08:00009378 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Electronic band structure of AgCd2GaS4: theory and experiment

Popis výsledku v původním jazyce

We report theoretical calculations of the band structure of AgCd2GaS4 using the full-potential linear augmented plane wave method and experimental measurements of the valence band x-ray photoelectron spectroscopy. We find that the valence band maximum and the conduction band minimum are located at the Gamma point of the Brillouin zone resulting in a direct energy gap of 1.0 eV compared to our measured experimental value of 2.15 eV. Our analysis of the partial density of states shows that there is a weakcovalent interaction between Ag and Ga atoms and between Ag and Cd atoms, and a substantial covalent interaction between Ag and S atoms. Thus the Ga-Ag and Cd-Ag bonds are basically of ionic character, and Ag-S bonds are of covalent character. The theoretical results of the density of states are in agreement with the valence band x-ray photoelectron spectroscopy measurements with respect to spectral peak positions. We have analyzed the calculated density of states and find a strong/weak

Název v anglickém jazyce

Electronic band structure of AgCd2GaS4: theory and experiment

Popis výsledku anglicky

We report theoretical calculations of the band structure of AgCd2GaS4 using the full-potential linear augmented plane wave method and experimental measurements of the valence band x-ray photoelectron spectroscopy. We find that the valence band maximum and the conduction band minimum are located at the Gamma point of the Brillouin zone resulting in a direct energy gap of 1.0 eV compared to our measured experimental value of 2.15 eV. Our analysis of the partial density of states shows that there is a weakcovalent interaction between Ag and Ga atoms and between Ag and Cd atoms, and a substantial covalent interaction between Ag and S atoms. Thus the Ga-Ag and Cd-Ag bonds are basically of ionic character, and Ag-S bonds are of covalent character. The theoretical results of the density of states are in agreement with the valence band x-ray photoelectron spectroscopy measurements with respect to spectral peak positions. We have analyzed the calculated density of states and find a strong/weak

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physics-Condensed Matter

ISSN

0953-8984

e-ISSN

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Svazek periodika

20

Číslo periodika v rámci svazku

32

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

1

Strana od-do

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Kód UT WoS článku

000257841400020

EID výsledku v databázi Scopus

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