Highly anisotropic and ultra-diffusive vacancies in α-antimonene

alpha-Antimonene has recently been successfully fabricated in experiment; hence, it is timely to examine how various types of point defects in alpha-antimonene can affect its novel electronic properties. Herein, we present a comprehensive investigation of a total of nine possible types of point defects in alpha-antimonene via first-principles calculations. Particular attention is placed on the structural stability of the point defects and the effects of point defects on the electronic properties of alpha-antimonene. Compared with its structural analogs, such as phosphorene, graphene, and silicene, we find that most defects in alpha-antimonene can be more easily generated, and that among the nine types of point defects, the single vacancy SV-(5|9) is likely the most stable one while its presence can be orders of magnitude higher in concentration than that in phosphorene. Moreover, we find that the vacancy exhibits anisotropic and low diffusion barriers, of merely 0.10/0.30 eV in the zigzag/armchair direction. Notably, at room temperature, the migration of SV-(5|9) in the zigzag direction of alpha-antimonene is estimated to be three orders faster than that along the armchair direction, and also three orders faster than that of phosphorene in the same direction. Overall, the point defects in alpha-antimonene can significantly affect the electronic properties of the host two-dimensional (2D) semiconductor and thus the light absorption capability. The anisotropic, ultra-diffusive, and charge tunable single vacancies, along with the high oxidation resistance, render the alpha-antimonene sheet a unique 2D semiconductor (beyond the phosphorene) for developing vacancy-enabled nanoelectronics.

Automated summary

In this study, the structural stability and electronic properties of point defects in α-antimonene were investigated through first-principles calculations. Compared to analogs like phosphorene, graphene, and silicene, most defects in α-antimonene can be easily generated. Among the nine types of point defects, the single vacancy SV-(5|9) is likely the most stable, with a concentration higher than that in phosphorene. Additionally, the vacancy exhibits low diffusion barriers in the zigzag/armchair direction.