An ab initio study of structural and optoelectronic properties of YBiS ₃ monolayer

A first-principle investigation of a novel YBiS 3 monolayer has been carried out using density functional theory (DFT). The optimized structure of the YBiS 3 monolayer has positive phonon frequencies. The electronic characteristics of a monolayer have been examined utilizing a mixed exchange-correlation functional. This monolayer exhibits a semiconductive character with an indirect energy gap of 2.37[Formula: see text]eV. The optical properties of the YBiS 3 monolayer have been carried out by norm-conserving pseudo-potentials. YBiS 3 monolayer exhibits continuous absorption from the visible to the UV region. From the band edge positions, the YBiS 3 monolayer is analyzed for photocatalytic activities. The results confirm that the YBiS 3 monolayer is applicable for optoelectronic devices and photocatalysis activity.