Dilute concentrations of Sb (Bi) dopants in Sn-site enhance the thermoelectric properties of TiNiSn half-Heusler alloys: A first-principles study

Issue Date

2-2020

Abstract

We performed density functional theory based total energy calculations to study how dilute concentrations of Sb (Bi) dopants affect the electronic and thermoelectric (TE) properties of TiNiSn1-xAx (A = Sb, Bi; x=0 - 0.125). The Sb (Bi) dopants donate extra charge to TiNiSn, resulting in the appearance of electron pockets, increased (Hall) carrier concentration n H, and increased electric conductivity σ. We also found that with dilute concentrations of Sb(Bi), we could sustain the thermal conductivity κ to a value as low as possible. All these result in ca. 22% increase in the corresponding dimensionless figure-of-merit ZT. These indicate the potential efficacy of using Sb (Bi) as dopants to improve the TE property of TiNiSn half-Heusler alloys.

Source or Periodical Title

Japanese Journal of Applied Physics

ISSN

0021-4922

Volume

59

Issue

3

Page

1-7.

Document Type

Article

Physical Description

graphs, references

Language

English

Identifier

DOI 10.35848/1347-4065/ab74c8

Digital Copy

Yes

Link to Full Text

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