Absorption and photoconductivity spectra of Ag2GeS3 crystal: Experiment and theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884005" target="_blank" >RIV/60076658:12520/12:43884005 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.saa.2012.03.044" target="_blank" >http://dx.doi.org/10.1016/j.saa.2012.03.044</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2012.03.044" target="_blank" >10.1016/j.saa.2012.03.044</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Absorption and photoconductivity spectra of Ag2GeS3 crystal: Experiment and theory

Popis výsledku v původním jazyce

Spectral features of polycrystalline Ag2GeS3 samples synthesized from high-purity elements (at least 99.99 wt.% purity) in quartz ampoules evacuated to 0.1 Pa were explored. The band energy gap of Ag2GeS3 crystals estimated from the fundamental absorption edge and photoconductivity spectra were found to be equal to 1.98 eV and 2.16 eV, respectively. Simultaneously we have performed calculations of the band structure, total and partial density of states and the electron charge density using the ab initioFP-LAPW method. All the calculations were performed with four different exchange-correlation (xc) potentials. It was found that the effect of using different xc is very marginal on the valence band maximum (VBM) while it is dramatically shifted the conduction band minimum (CBM) towards higher energies with respect to the Fermi energy position. Our theoretical results have given a band energy gap equal to 0.40 eV (for LDA), 0.42 eV (GGA), 1.03 eV (EVGGA) and 1.30 eV (mBJ) xc potentials.

Název v anglickém jazyce

Absorption and photoconductivity spectra of Ag2GeS3 crystal: Experiment and theory

Popis výsledku anglicky

Spectral features of polycrystalline Ag2GeS3 samples synthesized from high-purity elements (at least 99.99 wt.% purity) in quartz ampoules evacuated to 0.1 Pa were explored. The band energy gap of Ag2GeS3 crystals estimated from the fundamental absorption edge and photoconductivity spectra were found to be equal to 1.98 eV and 2.16 eV, respectively. Simultaneously we have performed calculations of the band structure, total and partial density of states and the electron charge density using the ab initioFP-LAPW method. All the calculations were performed with four different exchange-correlation (xc) potentials. It was found that the effect of using different xc is very marginal on the valence band maximum (VBM) while it is dramatically shifted the conduction band minimum (CBM) towards higher energies with respect to the Fermi energy position. Our theoretical results have given a band energy gap equal to 0.40 eV (for LDA), 0.42 eV (GGA), 1.03 eV (EVGGA) and 1.30 eV (mBJ) xc potentials.

Druh

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

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

—

Svazek periodika

93

Číslo periodika v rámci svazku

07

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

274-279

Kód UT WoS článku

000303956500041

EID výsledku v databázi Scopus

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