Combined First-Principles and Monte Carlo Investigation of Ion Bombardment Effects in Bilayer Arsenene: Implications for Nanoelectronics

Abstract Bilayer arsenene (As) is a two-dimensional (2D) semiconductor holding great promise for nanoelectronics. For practical applications, it is desirable to tune the electronic properties. In this work, using first-principles calculations and Monte Carlo irradiation simulations, we systematically investigate the electronic structure modulation of bilayer As by ion irradiation. We first consider inert-ion irradiation using He, Ne, and Ar, and find that intrinsic defects, such as vacancies and interstitials, introduce electronic states near the Fermi level and thereby promote metallic behaviors. As vacancy defects can introduce excessive lattice degradation, we then explore halogen-ion irradiation with F, Cl, and Br for extrinsic chemical doping. Our results show that, within appropriate irradiation energy and fluence windows, the vacancy-induced damage could be suppressed while halogen substitutions or interstitials can be substantially promoted, leading to efficient chemical doping with metallic characteristics while maintaining structural integrity. We further construct a lateral homojunction device using the irradiated bilayer As, and the current responses are explored. These results demonstrate that ion irradiation provides a feasible route for tailoring the defect configurations and electronic properties of bilayer As for 2D nanoelectronics.