首页|Electronic and thermoelectric properties of YbMg2X2(X=P,As,Sb,Bi)zintl compounds by first-principles method

Electronic and thermoelectric properties of YbMg2X2(X=P,As,Sb,Bi)zintl compounds by first-principles method

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In this work the structural,electronic and thermoelectric properties of YbMg2X2(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 il-lustrates 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 YbMg2X2(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.

Zintl compoundsHybrid functionalBand structureThermoelectricsRare earths

Sajid Khan、Dil Faraz Khan、R.Neffati、Tariq Usman、Muhammad Waqar Ahsraf、Shamim Khan、Saeed Ullah Jan、G. Murtaza

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Department of Physics,University of Science & Technology Bannu,Bannu,28100,Pakistan

Department of Physics,Faculty of Science,King Khalid University,P.O.Box 9004,Abha,Saudi Arabia

Laboratoire de Physique de La Matière Condensée,Département de Physique,Faculté des Sciences de Tunis,Université Tunis El Manar,Campus Universitaire,1060,Tunis,Tunisia

Department of Physics,Shaoxing University,Shaoxing,312000,China

Department of Mathematics & Natural Sciences,Prince Mohammad Bin Fahd University,Alkhobar,31952,Saudi Arabia

Materials Modeling Lab,Department of Physics,Islamia College Peshawar,25120,Khyber,Pakhtunkhwa,Pakistan

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Deanship of Scientific Research at King Khalid University for funding this work through General Research Project

R.G.P2/139/43

2024

10.1016/j.jre.2022.11.018

稀土学报(英文版)
中国稀土学会

稀土学报(英文版)

CSTPCDEI
影响因子：1.3
ISSN：1002-0721
年,卷(期)：2024.42(1)
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