First principles study of S-repaired ultra-thin InSe electrodes for ion storage and transport

Abstract

We revealed an interesting S-repaired InSe monolayer toward its performance of ion batteries using first principles calculations. The Li/Na/Mg/K ion prefers to occupy the hollow site. It exhibits a lower diffusion barrier for Na, Mg and K ion than that of Li ion. It was also found that a transition from the semiconducting to metallic nature after Li/Na/K adsorption. S-repaired InSe monolayer can accommodate up to two layers of Na corresponding to the maximum capacity of 654 mAhg−1. Our study elaborated the effectiveness of surface modification design for exploring electrode materials combined the factor of environmental stability.