Connecting Thermoelectric Performance and Topological-Insulator Behavior: Bi2Te3 and Bi2Te2Se from First Principles

被引：185

作者：

Shi, Hongliang ^{[1
]}

Parker, David ^{[1
]}

Du, Mao-Hua ^{[1
]}

Singh, David J. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW APPLIED | 2015年 / 3卷 / 01期

关键词：

CRYSTAL-STRUCTURE; SOLID-SOLUTIONS; BAND-STRUCTURE; DIFFRACTION; SYSTEM; SN;

D O I：

10.1103/PhysRevApplied.3.014004

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Thermoelectric performance is of interest for numerous applications such as waste-heat recovery and solid-state energy conversion and will be seen to be closely connected to topological-insulator behavior. In this context, we here report first-principles transport and defect calculations for Bi2Te2Se in relation to Bi2Te3. The two compounds are found to contain remarkably different electronic structures in spite of being isostructural and isoelectronic. We discuss these results in terms of the topological-insulator characteristics of these compounds.

引用

页数：10

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