1. Density functional theory study on the electronic structures and piezoelectric properties of hydrogenated monolayer II-VI semiconductor XYH2 (X = Zn, Cd; Y = S, Se, Te).
- Author
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Wang, Haiyan, Jia, Ran, Li, Zhenhua, Wang, Zhiqiang, Cao, Dongyan, Wang, Chunling, Huo, Xiaodi, Xu, Kang, and Xu, Lei
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DENSITY functional theory , *PIEZOELECTRIC materials , *PIEZOELECTRIC devices , *PIEZOELECTRICITY , *ELECTRONEGATIVITY - Abstract
[Display omitted] • XYH 2 monolayers offer tunable bandgaps (3.37 eV ∼ 4.30 eV) by the electronegativity of Y (S > Se > Te). • The increase of Y- p states and the decrease of X- s states at the Γ point make the transition of indirect-direct semiconductor. • XYH 2 monolayers exhibits a superior out-of-plane piezoelectric coefficient d 31 compared to bulk phase XY. • CdSH 2 monolayer shows a large d 31 of −1.8 pm/V. Piezoelectric materials have been widely used in various fields such as sensing and energy catalysis. This paper primarily investigates the structural, electronic and piezoelectric properties of hydrogenated II-VI monolayer semiconductor XYH 2 (X = Zn, Cd; Y = S, Se, Te) by density functional theory. Results reveal that XYH 2 monolayers exhibit stable hexagonal structures and tunable bandgaps ranging from 3.27 eV to 4.30 eV. Density functional perturbation theory is employed to investigate the out-of-plane piezoelectric coefficients of XYH 2 monolayers. CdSH 2 exhibits a value of −1.8 pm/V of out-of-plane piezoelectric coefficients which surpasses typical piezoelectric materials such as bulk ZnS (0.076 pm/V), ZnO (0.21 pm/V), CdS (0.143 pm/V), CdSe (0.104 pm/V), BN (0.33 pm/V) and GaN (0.96 pm/V). Our results indicate that hydrogenated II-VI monolayers can be a new type of novel piezoelectric semiconductors and hold a potential application for the piezoelectric devices. [ABSTRACT FROM AUTHOR]
- Published
- 2025
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