Room Temperature Cmcm Phase of CaxSn1-xSe for Thermoelectric Energy Conversion

Sun Kyung Cha, Seongil Im, Yong Sung Kim

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

While SnSe has been known as a high figure of merit (ZT) thermoelectric material at high temperatures, it has a low ZT at room temperature. SnSe has the β (Cmcm) phase at high temperature but the α (Pnma) phase at room temperature. In the present work, we first investigate the phase-transition temperature Tc between the α and β phases of SnSe based on density functional theory calculations and obtain 740 K, which is close to the experimental value of about 800 K. We then consider Ca alloying in SnSe and calculate Tc between the α and β phases of CaxSn1-xSe. It is found that the Ca alloying lowers Tc down to 220 K as the Ca content x increases up to x = 0.1875. For x > 0.14, CaxSn1-xSe is obtained to have the β phase at room temperature, allowing it to be suggested as a room-temperature high figure of merit thermoelectric material.

Original languageEnglish
Pages (from-to)2067-2073
Number of pages7
JournalACS Applied Energy Materials
Volume5
Issue number2
DOIs
Publication statusPublished - 2022 Feb 28

Bibliographical note

Publisher Copyright:
© 2022 American Chemical Society

All Science Journal Classification (ASJC) codes

  • Chemical Engineering (miscellaneous)
  • Energy Engineering and Power Technology
  • Materials Chemistry
  • Electrical and Electronic Engineering
  • Electrochemistry

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