Investigation of the structural, electronic, and optical properties of arsenic doped blue phosphorene as a promising anode material

Abstract

Using the first principle method based on density functional theory (DFT), we systematically studied the possibility of arsenic doped single-layer blue phosphorene (AsP) as anode material for Li, Mg, Ca, and Al ion batteries. The calculation of formation energy against temperature shows good thermal and dynamic stability of monolayer AsP, which can provide inherent advantages for electron transmission in materials. Meanwhile, the calculation indicates that AsP can provide excellent mobility for adsorbed atoms. The diffusion barriers of Li, Mg, Ca, and Al on the upper and lower surfaces of AsP are 0.18/0.16 eV, 0.10/0.17 eV, 0.45/0.43 eV, and 0.17/0.18 eV, respectively. These properties indicate that AsP can increase the charging/discharging rate without metal aggregation. The specific capacities of Mg, Ca, and Al can reach over 505.7 mAhg−1, greater than the values of corresponding graphite or some other 2D materials. In addition, AsP has a lower open circuit voltage, and the charge transferred from metal atoms to AsP enhances its conductivity, which is beneficial to the anode material.