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)

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 XYH₂ (X = Zn, Cd; Y = S, Se, Te) by density functional theory. Results reveal that XYH₂ 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 XYH₂ monolayers. CdSH₂ 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.