Mechanical and electrical properties of two-dimensional BN doped with carbon group elements: first-principles calculations

Abstract

Research of low-dimensional nanomaterials provides a direction for solving the problems of energy and environmental pollution. In this work, the regulation mechanism of doping carbon group elements X (X = C, Si, Ge, Pb, Sn) on mechanical and electrical properties of 2D monolayer BN are investigated by first-principles calculations. Two doping sites were selected, replace B atoms (B15N16X) or N atoms (B16N15X). Lower relative enthalpies and the elastic constants, which conforming to the mechanical stability standard, fully prove the stability of the doping system. Compared with B15N16X, B16N15X has larger structural distortion, smaller elastic constants and modulus, and is more inclined to ductility. With the increase of atomic radius, the deformation degree increases and the elastic parameters decrease. C-doped by replacing B atoms improves the elastic mechanical properties of monolayer BN. Sn-doped and Pb-doped modulate the monolayer BN into ductility. More importantly, all doped configurations exhibit magnetism. The indirect band gap of the undoped system can also be modulated into a direct band gap, B15N16C, B16N15Si and B16N15Ge all have direct band gaps in the spin-down direction. Asymmetric impurity energy levels DOS further verify the magnetism of the reference system.