Facile phase transition to β- from α-SnSe by uniaxial strain

Sun Kyung Cha; Seongil Im; Byungki Ryu; Yong Sung Kim

doi:10.1016/j.cap.2022.10.011

Facile phase transition to β- from α-SnSe by uniaxial strain

Sun Kyung Cha, Seongil Im, Byungki Ryu, Yong Sung Kim

Department of Physics

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

Abstract

We investigate the phase transition between uniaxially strained α- and β-SnSe using density functional theory calculations and suggest that uniaxial strain can enable a facile phase transition to the β phase. Increasing the interlayer spacing along the a-axis and, more effectively, applying compressive strain in the corrugated direction along the c-axis in α-SnSe are found to decrease the β-phase energy with respect to α. Where the phase transition temperature T_c of unconstrained SnSe is 800 K, the T_c of a-axis +2.6% tensile strained α-SnSe is estimated to be 600 K, while the T_c of c-axis −3.8% compressive strained α-SnSe is estimated to be 400 K. The uniaxial strain engineering can lower the optimal operation temperature of SnSe-based thermoelectric applications.

Original language	English
Pages (from-to)	45-52
Number of pages	8
Journal	Current Applied Physics
Volume	45
DOIs	https://doi.org/10.1016/j.cap.2022.10.011
Publication status	Published - 2023 Jan

Bibliographical note

Funding Information:
YSK thanks Dr. V.Q. Nguyen and Prof. S. Cho (University of Ulsan) for helpful discussions. S.-K.C. and Y.-S.K. acknowledge 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 financial support from the NRF (Grant No. 2017R1A5A1014862 , SRC program: vdWMRC center).

Publisher Copyright:
© 2022 The Author(s)

All Science Journal Classification (ASJC) codes

Materials Science(all)
Physics and Astronomy(all)

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10.1016/j.cap.2022.10.011

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title = "Facile phase transition to β- from α-SnSe by uniaxial strain",

abstract = "We investigate the phase transition between uniaxially strained α- and β-SnSe using density functional theory calculations and suggest that uniaxial strain can enable a facile phase transition to the β phase. Increasing the interlayer spacing along the a-axis and, more effectively, applying compressive strain in the corrugated direction along the c-axis in α-SnSe are found to decrease the β-phase energy with respect to α. Where the phase transition temperature Tc of unconstrained SnSe is 800 K, the Tc of a-axis +2.6% tensile strained α-SnSe is estimated to be 600 K, while the Tc of c-axis −3.8% compressive strained α-SnSe is estimated to be 400 K. The uniaxial strain engineering can lower the optimal operation temperature of SnSe-based thermoelectric applications.",

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

note = "Funding Information: YSK thanks Dr. V.Q. Nguyen and Prof. S. Cho (University of Ulsan) for helpful discussions. S.-K.C. and Y.-S.K. acknowledge 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 financial support from the NRF (Grant No. 2017R1A5A1014862 , SRC program: vdWMRC center). Publisher Copyright: {\textcopyright} 2022 The Author(s)",

year = "2023",

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doi = "10.1016/j.cap.2022.10.011",

language = "English",

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AU - Cha, Sun Kyung

AU - Im, Seongil

AU - Ryu, Byungki

AU - Kim, Yong Sung

N1 - Funding Information: YSK thanks Dr. V.Q. Nguyen and Prof. S. Cho (University of Ulsan) for helpful discussions. S.-K.C. and Y.-S.K. acknowledge 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 financial support from the NRF (Grant No. 2017R1A5A1014862 , SRC program: vdWMRC center). Publisher Copyright: © 2022 The Author(s)

PY - 2023/1

Y1 - 2023/1

N2 - We investigate the phase transition between uniaxially strained α- and β-SnSe using density functional theory calculations and suggest that uniaxial strain can enable a facile phase transition to the β phase. Increasing the interlayer spacing along the a-axis and, more effectively, applying compressive strain in the corrugated direction along the c-axis in α-SnSe are found to decrease the β-phase energy with respect to α. Where the phase transition temperature Tc of unconstrained SnSe is 800 K, the Tc of a-axis +2.6% tensile strained α-SnSe is estimated to be 600 K, while the Tc of c-axis −3.8% compressive strained α-SnSe is estimated to be 400 K. The uniaxial strain engineering can lower the optimal operation temperature of SnSe-based thermoelectric applications.

AB - We investigate the phase transition between uniaxially strained α- and β-SnSe using density functional theory calculations and suggest that uniaxial strain can enable a facile phase transition to the β phase. Increasing the interlayer spacing along the a-axis and, more effectively, applying compressive strain in the corrugated direction along the c-axis in α-SnSe are found to decrease the β-phase energy with respect to α. Where the phase transition temperature Tc of unconstrained SnSe is 800 K, the Tc of a-axis +2.6% tensile strained α-SnSe is estimated to be 600 K, while the Tc of c-axis −3.8% compressive strained α-SnSe is estimated to be 400 K. The uniaxial strain engineering can lower the optimal operation temperature of SnSe-based thermoelectric applications.

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Facile phase transition to β- from α-SnSe by uniaxial strain

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