"4" . . "RSC Advances" . "Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors"@en . . "RIV/49777513:23640/14:43923349!RIV15-MSM-23640___" . . . "Boltztrap code; FP-LAPW; power factor; optical properties; Electronic structure"@en . "23640" . "10.1039/c4ra06700b" . "Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors" . "9"^^ . . "Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors"@en . "87" . . . "Min\u00E1r, Jan" . . "Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors" . . "Min\u00E1r, Jan" . "000342761800053" . . . "Khan, Wilayat" . "50259" . "RIV/49777513:23640/14:43923349" . "[33827C74455D]" . . "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."@en . . "2"^^ . "2"^^ . . "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." . "P(ED2.1.00/03.0088)" . . "2046-2069" . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . . .