Elucidating the effects of B/Al doping on the structure stability and electrochemical properties of silicene using DFT

Abstract

Using first-principles calculation based on density functional theory, the effects of B, Al and B–Al doping on the structural stability and electrochemical properties of silicene were systematically studied, and their potential as anode materials for lithium ion batteries was evaluated. The calculated results of formation energy indicate that the doped system has good stability. The charge density difference and density of states show that doping can improve the conductivity of silicene, and enhance the interaction with Li. Moreover, on the surface of B, Al and B–Al doped silicene, the diffusion barriers of the most easily migrated path for Li ions are 0.22 eV, 0.19 eV, and 0.21 eV, respectively, suggesting that all doped systems have good Li ion migration rates. And the open circuit voltage is between 0.40 V and 0.54 V, which is relatively stable and low. Therefore, B, Al and B–Al doping can effectively regulate the structural stability and electrochemical performance of silicene, which provides a theoretical basis for the experimental preparation of excellent silicene anode materials.