Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43923349" target="_blank" >RIV/49777513:23640/14:43923349 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c4ra06700b" target="_blank" >http://dx.doi.org/10.1039/c4ra06700b</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c4ra06700b" target="_blank" >10.1039/c4ra06700b</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors

Popis výsledku v původním jazyce

This article reports the utilization of the density functional theory within the Perdew-Burke-Ernzerhof generalized gradient functional for the electronic structure, optical and thermoelectric properties of the alfa-Ca2CdAs2 and beta-Ca2CdAs2 single crystals. The theoretical calculations show that both compounds are direct band gap semiconductors with optical band gap of 0.96 eV and 0.79 eV at the point for alfa- and beta-phases respectively, which show that these compounds are optically active. The total and projected density of states, electronic charge density and optical properties like complex dielectric function, energy loss function, absorption coefficient, reflectivity, refractive index, and extension coefficient of alfa/beta-Ca2CdAs2 were studied using the above technique. The calculated results for the energy band structures are compared with experimental and other simulated data. Temperature dependent thermoelectric properties such as electrical and thermal conductivity, See

Název v anglickém jazyce

Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors

Popis výsledku anglicky

This article reports the utilization of the density functional theory within the Perdew-Burke-Ernzerhof generalized gradient functional for the electronic structure, optical and thermoelectric properties of the alfa-Ca2CdAs2 and beta-Ca2CdAs2 single crystals. The theoretical calculations show that both compounds are direct band gap semiconductors with optical band gap of 0.96 eV and 0.79 eV at the point for alfa- and beta-phases respectively, which show that these compounds are optically active. The total and projected density of states, electronic charge density and optical properties like complex dielectric function, energy loss function, absorption coefficient, reflectivity, refractive index, and extension coefficient of alfa/beta-Ca2CdAs2 were studied using the above technique. The calculated results for the energy band structures are compared with experimental and other simulated data. Temperature dependent thermoelectric properties such as electrical and thermal conductivity, See

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

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

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

RSC Advances

ISSN

2046-2069

e-ISSN

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Svazek periodika

4

Číslo periodika v rámci svazku

87

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

46791-46799

Kód UT WoS článku

000342761800053

EID výsledku v databázi Scopus

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