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Statements

Subject Item
n2:RIV%2F49777513%3A23640%2F14%3A43923349%21RIV15-MSM-23640___
rdf:type
n14:Vysledek skos:Concept
dcterms:description
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, Seebeck coefficient, power factor and figure of merit were calculated. Our results show that alfa- and beta-Ca2CdAs2 compounds are suitable materials for non-linear optical properties and for thermoelectric devices. 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, Seebeck coefficient, power factor and figure of merit were calculated. Our results show that alfa- and beta-Ca2CdAs2 compounds are suitable materials for non-linear optical properties and for thermoelectric devices.
dcterms:title
Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors
skos:prefLabel
Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors
skos:notation
RIV/49777513:23640/14:43923349!RIV15-MSM-23640___
n3:aktivita
n8:P
n3:aktivity
P(ED2.1.00/03.0088)
n3:cisloPeriodika
87
n3:dodaniDat
n15:2015
n3:domaciTvurceVysledku
Minár, Jan n17:5529190
n3:druhVysledku
n4:J
n3:duvernostUdaju
n19:S
n3:entitaPredkladatele
n6:predkladatel
n3:idSjednocenehoVysledku
50259
n3:idVysledku
RIV/49777513:23640/14:43923349
n3:jazykVysledku
n12:eng
n3:klicovaSlova
Boltztrap code; FP-LAPW; power factor; optical properties; Electronic structure
n3:klicoveSlovo
n7:Electronic%20structure n7:FP-LAPW n7:Boltztrap%20code n7:power%20factor n7:optical%20properties
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[33827C74455D]
n3:nazevZdroje
RSC Advances
n3:obor
n16:BE
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n18:ED2.1.00%2F03.0088
n3:rokUplatneniVysledku
n15:2014
n3:svazekPeriodika
4
n3:tvurceVysledku
Minár, Jan Khan, Wilayat
n3:wos
000342761800053
s:issn
2046-2069
s:numberOfPages
9
n10:doi
10.1039/c4ra06700b
n9:organizacniJednotka
23640