Screening of the possible boron-based n-type thermoelectric conversion materials on the basis of the calculated densities of states of metal borides and doped β-boron

被引：39

作者：

Imai, Y ^{[1
]}

Mukaida, M ^{[1
]}

Ueda, M ^{[1
]}

Watanabe, A ^{[1
]}

机构：

[1] AIST, Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058565, Japan

来源：

INTERMETALLICS | 2001年 / 9卷 / 08期

关键词：

intermetallics; miscellaneous; thermoelectric properties; electronic structure; calculation;

D O I：

10.1016/S0966-9795(01)00060-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In order to screen candidates for n-type boride-based thermoelectric materials, the energetics of solid solutions of metallic atoms (Zr, Cr, and V) in beta -rhombohedral boron (beta -boron) and the densities of states of metal-borides of the CrB-, FeB-, MoB-. AlB2-, ReB2-, CaB6-, and UB12- types of structures and some tetraborides (YB4, CrB4, WB4, and MgB4) have been calculated using a first principle pseudopotential method within the local (spin) density approximation. It was properly concluded that Zr occupies the E site of beta -boron while V and Cr occupy the A(1) site. As for metal-monoborides and diborides, the 'rigid band approach' seems to be valid. The large negative Seebeck coefficient of FexCo1-xB is hopeful if Mott's explanation for the trend of the Seebeck coefficient for transition metal elements is valid for these borides. Y- or La- doped Ca(Sr, and Ba)B-6. can also be expected to be useful. (C) 2001 Elsevier Science Ltd, All rights reserved.

引用

页码：721 / 734

页数：14

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