Thermoelectric properties of n and p-type cubic and tetragonal XTiO3 (X = Ba,Pb): A density functional theory study

被引：14

作者：

Rahman, Gul ^{[1
]}

Rahman, Altaf Ur ^{[1
]}

机构：

[1] Quaid I Azam Univ, Dept Phys, Islamabad 45320, Pakistan

来源：

PHYSICA B-CONDENSED MATTER | 2017年 / 526卷

关键词：

Thermoelectric; Perovskite; Density functional theory; Local density approximation; Boltzmann transport equations; Electronic structure; ELECTRONIC-STRUCTURE; PERFORMANCE; PBTIO3;

D O I：

10.1016/j.physb.2017.07.044

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Thermoelectric properties of cubic (C) and tetragonal (T) BaTiO3 (BTO) and PbTiO3 (PTO) are investigated using density functional theory together with semiclassical Boltzmann's transport theory. Both electron and hole doped BTO and PTO are considered in 300-500 K temperature range. We observed that C-BTO has larger power factor(PF) when doped with holes, whereas n-type carrier concentration in C-PTO has larger PF. Comparing both BTO and PTO, C-PTO has larger figure of merit ZT. Tetragonal distortion reduces the Seebeck coefficient S in n-doped PTO, and the electronic structures revealed that such reduction in S is mainly caused by the increase in the optical band gaps (Gamma - Gamma and Gamma-X).

引用

页码：122 / 126

页数：5

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