https://doi.org/10.1140/epjp/s13360-024-05326-5
Regular Article
Strain manipulates the electric, elastic, thermal, and optical properties of MXene Lu2CT2 (T = F, OH)
1
School of Electronic and Information Engineering, Anshun University, 561000, Anshun, People’s Republic of China
2
School of Electronic Engineering, Xian University of Posts and Telecommunications, 710121, Xian, People’s Republic of China
3
School of Physics and Electronic Science, Guizhou Normal University, 550025, Guiyang, People’s Republic of China
a
shaobochen@yeah.net
b
sandongyuwang@163.com
Received:
11
April
2024
Accepted:
29
May
2024
Published online:
15
June
2024
In this paper, based on the density functional theory, the influence of the strain on the electric, elastic, thermal, and optical properties of Lu2CT2 (T = F, OH) is systematically studied. Because of hybridization changes between atomic orbitals, the tensile strain lifts the band gap and the compressive strain suppresses the band gap, which is conducive to nanoelectronic devices. On the contrary, the mechanical properties are enhanced with the compressive strain and decrease with the tensile strain. The lattice thermal conductivity of Lu2CF2 and Lu2C(OH)2 is much smaller than that of graphene and hexagonal boron nitride, and the tensile strain can further reduce the lattice thermal conductivity, suggesting that Lu2CF2 and Lu2C(OH)2 MXene may be promising thermoelectric materials. Furthermore, Lu2CF2 and Lu2C(OH)2 MXene also have superior optical properties. In particular the high absorption coefficient and strain adjustability. Our investigation suggests that strain engineering can effectively manipulate the electric, mechanical, optical, and thermal properties to optimize its functionality in nano-optoelectronics and thermoelectric devices.
Copyright comment Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.