A first-principles study of Janus monolayer TiSSe and VSSe as anode materials in alkali metal ion batteries

Abstract

Anode materials play an important role in the performance of rechargeable batteries and have been attracting much research interest. In this work, we have investigated the electrochemical properties of two-dimensional (2D) Janus MSSe (M = Ti or V) for potential applications as anode materials in alkali metal ion batteries from density functional theory (DFT), following the recent successful synthesis of 2D Janus MoSSe. Our DFT calculations suggest that 2D Janus TiSSe and VSSe are stable in the 1T phase and 1H phase, respectively. It is found that alkali metal atoms X (X = Li, Na or K) can be stably adsorbed on the surfaces of Janus MSSe, and have low diffusion energy barriers. Additionally, small volume changes are observed in Janus MSSe after the adsorption of alkali metal atoms. It is predicted that the MSSe-2X systems have low open circuit voltages and high capacities. Our results suggest that 2D Janus TiSSe and VSSe are potential anode materials for alkali metal ion batteries.