Abstract：Based on the first-principles calculation method of ultra-soft pseudopotential density functional theory， a novel two-dimensional As2O3 of P-3m1 phase is proposed，its stability， electronic structures and photocatalytic properties are further studied. The results show that As2O3 is indirect bandgap semiconductor with band-gap of 1.04 eV， and show high stability. Based on the deformation potential theory， we calculated the carrier mobility of monolayer As2O3， the results show that the mobility of electrons and holes are obviously anisotropic. The electron/hole mobility along Armchair/Zigzag directions are 1259.91/115.41 cm2 V－1·s－1 and 1254.21/36.12 cm2 V－1·s－1， respectively， indicating that monolayer As2O3 has a very low electron-hole recombination rate and with high photocatalytic activity. Compared with the REDOX potential of the standard hydrogen electrode， it is found that the oxidation potential of monolayer As2O3 is 2.57 eV， which can photocatalyze water cracking to produce O3， O2 and H2O2 et al. Furthermore， monolayer As2O3 shows strong absorption effect to visible and ultraviolet light， and the absorption coefficient is up to 105 cm－1. These properties indicate that monolayer As2O3 has a potential application prospect in nano electronic devices and photocatalysis.
王晓雯,左雅敏,王 燕. 二维As2O3光催化性质理论研究[J]. 华中师范大学学报(自然科学版), 2021, 55(6): 1037-1043.
WANG Xiaowen,ZUO Yamin,WANG Yan. Theoretical study on the photocatalytic properties of two-dimensional As2O3. journal1, 2021, 55(6): 1037-1043.
2021, Vol. 55 
