Strain-tuned mechanical, electronic, and optoelectronic properties of two-dimensional transition metal sulfides ZrS2: a first-principles study

• DOI: 10.1007/s00894-022-05052-8
• Publication Date: 2022-02-19T06:09:42Z
• Authors: Qi Song; Xin Liu; Hui Wang; Xiaoting Wang; Yuxiang Ni; Hongyan Wang
• Keywords: 01 natural sciences; 0104 chemical sciences

Two-dimensional semiconductor material zirconium disulfide (ZrS2) monolayer is a new promising material with good prospects for nanoscale applications. Recently, a new zirconium disulfide (ZrS2) monolayer with a space group of 59_Pmmn has been successfully predicted. Using first-principles calculations, this new monolayer ZrS2 structure is obtained with stable indirect bandgaps of 0.65 eV and 1.46 eV at the DFT-PBE (HSE06) functional levels, respectively. Strain engineering studies on the ZrS2 monolayer show effective bandgap modulation. The bandgap shows a nearly linear regularity from narrow to wide under strain (ranged from - 6 to + 8%). Young's modulus of elasticity of ZrS2 along the tensile directions (x-axis and y-axis) is 83.63 (N/m) and 63.61 (N/m) with Poisson's ratios of 0.09 and 0.07, respectively. The results of carrier mobility show that the electron mobility along the y-axis can reach 1.32 × 103 cm2 V-1 s-1. Besides, the order of magnitude of the light absorption coefficient in the ultraviolet spectral region is calculated to reach 2.0 × 105 cm-1 for ZrS2 monolayers. Moreover, the bandgap and band edge position of Pmmn-ZrS2 can satisfy the redox potentials of photocatalytic water splitting by strain regulating. The results indicate that the new two-dimensional Pmmn-ZrS2 monolayer is a potential material for photovoltaic devices and photocatalytic water decomposition.