文献类型：期刊文献

中文题名：Electronic and thermoelectric properties of YbMg_(2)X_(2)(X=P,As,Sb,Bi)zintl compounds by first-principles method

作者：Sajid Khan[1];Dil Faraz Khan[1];R.Neffati[2,3];Tariq Usman[4];Muhammad Waqar Ahsraf[5];Shamim Khan[6];Saeed Ullah Jan[6];G.Murtaza[5,6]

机构：[1]Department of Physics,University of Science&Technology Bannu,Bannu,28100,Pakistan;[2]Department of Physics,Faculty of Science,King Khalid University,P.O.Box 9004,Abha,Saudi Arabia;[3]Laboratoire de Physique de La Matiere Condensee,Departement de Physique,Faculte des Sciences de Tunis,Universite Tunis El Manar,Campus Universitaire,1060,Tunis,Tunisia;[4]Department of Physics,Shaoxing University,Shaoxing,312000,China;[5]Department of Mathematics&Natural Sciences,Prince Mohammad Bin Fahd University,Alkhobar,31952,Saudi Arabia;[6]Materials Modeling Lab,Department of Physics,Islamia College Peshawar,25120,Khyber,Pakhtunkhwa,Pakistan

年份：2024

卷号：42

期号：1

起止页码：147

中文期刊名：Journal of Rare Earths

外文期刊名：稀土学报（英文版）

收录：CSTPCD、、Scopus、CSCD2023_2024、CSCD

基金：the Deanship of Scientific Research at King Khalid University for funding this work through General Research Project under grant number(R.G.P2/139/43)。

语种：英文

中文关键词：Zintl compounds;Hybrid functional;Band structure;Thermoelectrics;Rare earths

中文摘要：In this work the structural,electronic and thermoelectric properties of YbMg_(2)X_(2)(X=P,As,Sb,Bi)zintl compounds were investigated comprehensively using first principles study.The electronic properties were studied using PBE GGA,TB-mBJ and hybrid(YS-PBE0)potentials.All the structural parameters of optimized structures are in harmonious agreement to the available data.The band structure study illustrates that the titled materials manifest metallic and semi metallic nature using PBE and TB-mBJ potentials while they show wide band gap semiconducting behavior by following hybrid(YS-PBE0)potential.Total density of states(TDOS)and partial density of states(PDOS)were also calculated to glimpse the contribution of orbitals of atoms in the formation of bands.Transport properties were studied by using BoltzTraP2 code employed to WIEN2k.We get enormous values of Seebeck coefficient(S),power factor(PF)and thermoelectric figure of merit(ZT)for all the samples YbMg_(2)X_(2)(X=P,As,Sb,Bi),Moreover,the overwhelming transport properties for the titled compounds indicate the optimum level of carriers’concentration which pinpoints these materials to be better thermoelectrics in the 1-2-2 zintl family.