Strain engineering and hydrogen effect for two-dimensional ferroelectricity in monolayer group-IV monochalcogenides MX (M =Sn, Ge; X=Se, Te, S)

doi:10.1088/1674-1056/ac744e

中国物理B ›› 2023, Vol. 32 ›› Issue (3): 36802-036802.doi: 10.1088/1674-1056/ac744e

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

收稿日期:2022-03-15 修回日期:2022-05-25 接受日期:2022-05-29 出版日期:2023-02-14 发布日期:2023-02-21
通讯作者: Yu-Jun Zhao E-mail:zhaoyj@scut.edu.cn
基金资助:
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).

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

Received:2022-03-15 Revised:2022-05-25 Accepted:2022-05-29 Online:2023-02-14 Published:2023-02-21
Contact: Yu-Jun Zhao E-mail:zhaoyj@scut.edu.cn
Supported by:
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).

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摘要/Abstract

摘要： 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.

关键词: two-dimensional material, strain engineering, ferroelectric photovoltaic materials, hydrogen effect

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.

Key words: two-dimensional material, strain engineering, ferroelectric photovoltaic materials, hydrogen effect

中图分类号: (Mechanical properties; surface strains)

68.35.Gy

88.40.H- (Solar cells (photovoltaics)) 73.20.Hb (Impurity and defect levels; energy states of adsorbed species) 77.90.+k (Other topics in dielectrics, piezoelectrics, and ferroelectrics and their properties)

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)[J]. 中国物理B, 2023, 32(3): 36802-036802.

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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)

Strain engineering and hydrogen effect for two-dimensional ferroelectricity in monolayer group-IV monochalcogenides MX (M =Sn, Ge; X=Se, Te, S)

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