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Strain engineering and hydrogen effect for two-dimensional ferroelectricity in monolayer group-IV monochalcogenides MX (M =Sn, Ge; X=Se, Te, S) |
| Maurice Franck Kenmogne Ndjoko1, Bi-Dan Guo(郭必诞)2, Yin-Hui Peng(彭银辉)2, and Yu-Jun Zhao(赵宇军)1,2,† |
1 Department of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China;
2 Department of Physics, South China University of Technology, Guangzhou 510640, China |
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Abstract Two-dimensional (2D) ferroelectric compounds are a special class of materials that meet the need for devices miniaturization, which can lead to a wide range of applications. Here, we investigate ferroelectric properties of monolayer group-IV monochalcogenides $MX$ ($M ={\rm Sn}$, Ge; $X={\rm Se}$, Te, S) via strain engineering, and their effects with contaminated hydrogen are also discussed. GeSe, GeTe, and GeS do not go through transition up to the compressive strain of -5%, and consequently have good ferroelectric parameters for device applications that can be further improved by applying strain. According to the calculated ferroelectric properties and the band gaps of these materials, we find that their band gap can be adjusted by strain for excellent photovoltaic applications. In addition, we have determined the most stable hydrogen occupancy location in the monolayer SnS and SnTe. It reveals that H prefers to absorb on SnS and SnTe monolayers as molecules rather than atomic H. As a result, hydrogen molecules have little effect on the polarization and electronic structure of monolayer SnTe and SnS.
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Received: 15 March 2022
Revised: 25 May 2022
Accepted manuscript online: 29 May 2022
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PACS:
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68.35.Gy
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(Mechanical properties; surface strains)
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88.40.H-
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(Solar cells (photovoltaics))
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73.20.Hb
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(Impurity and defect levels; energy states of adsorbed species)
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77.90.+k
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(Other topics in dielectrics, piezoelectrics, and ferroelectrics and their properties)
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| Fund: Project supported by the National Natural Science Foundation of China (NSFC) (Grant No. 12074126), the Foundation for Innovative Research Groups of NSFC (Grant No. 51621001), the Fundamental Research Funds for the Central Universities (Grant No. 2020ZYGXZR076). |
Corresponding Authors:
Yu-Jun Zhao
E-mail: zhaoyj@scut.edu.cn
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Cite this article:
Maurice Franck Kenmogne Ndjoko, Bi-Dan Guo(郭必诞), Yin-Hui Peng(彭银辉), and Yu-Jun Zhao(赵宇军) Strain engineering and hydrogen effect for two-dimensional ferroelectricity in monolayer group-IV monochalcogenides MX (M =Sn, Ge; X=Se, Te, S) 2023 Chin. Phys. B 32 036802
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