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.
|Number of pages||8|
|Journal||Current Applied Physics|
|Publication status||Published - 2023 Jan|
Bibliographical noteFunding 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).
© 2022 The Author(s)
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Physics and Astronomy(all)