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

Sun Kyung Cha; Seongil Im; Yong Sung Kim

doi:10.1021/acsaem.1c03602

Room Temperature Cmcm Phase of Ca_xSn_1-xSe for Thermoelectric Energy Conversion

Sun Kyung Cha, Seongil Im, Yong Sung Kim

Department of Physics

Research output: Contribution to journal › Article › peer-review

1 Citation (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 T_c 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 T_c between the α and β phases of Ca_xSn_1-xSe. It is found that the Ca alloying lowers T_c down to 220 K as the Ca content x increases up to x = 0.1875. For x > 0.14, Ca_xSn_1-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 language	English
Pages (from-to)	2067-2073
Number of pages	7
Journal	ACS Applied Energy Materials
Volume	5
Issue number	2
DOIs	https://doi.org/10.1021/acsaem.1c03602
Publication status	Published - 2022 Feb 28

Bibliographical note

Funding Information:
Y.S.K. thanks Dr. V. Q. Nguyen and Prof. S. Cho (University of Ulsan) for helpful discussions. S.K.C. and Y.S.K. acknowledge the financial support from the National R&D Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (2020M3D1A1110549). S.K.C. and S.I. acknowledge the financial support from the NRF (Grant No.2017R1A5A1014862, SRC program: vdWMRC center).

Publisher Copyright:
© 2022 American Chemical Society

All Science Journal Classification (ASJC) codes

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

Access to Document

10.1021/acsaem.1c03602

Cite this

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title = "Room Temperature Cmcm Phase of CaxSn1-xSe for Thermoelectric Energy Conversion",

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.",

author = "Cha, {Sun Kyung} and Seongil Im and Kim, {Yong Sung}",

note = "Funding Information: Y.S.K. thanks Dr. V. Q. Nguyen and Prof. S. Cho (University of Ulsan) for helpful discussions. S.K.C. and Y.S.K. acknowledge the financial support from the National R&D Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (2020M3D1A1110549). S.K.C. and S.I. acknowledge the financial support from the NRF (Grant No.2017R1A5A1014862, SRC program: vdWMRC center). Publisher Copyright: {\textcopyright} 2022 American Chemical Society",

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N2 - 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.

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