Eletronic properties of boron nitride nanoribbons with single vacancy defect

Abstract

Hexagonal boron nitride (h-BN), also known as Boron Nitride Nanoribbons (BNNRs), is an electrical insulator with high thermal stability suitable to make as an excellent thermal conductor, including high-temperature equipment. BNNRs is a wide bandgap semiconductor within the range of 5eV until 6eV. In this work, two models of BNNRs with single vacancy defect used included Armchair BNNRs and Zigzag BNNRs to investigate its electronic properties. Nearest-neighbour tight-binding model and numerical method are used to simulate the electronic properties of BNNRs with single vacancy, including band structure and local density of states. This simulation work is done by generating a script using numerical computational methods in MATLAB software. The alpha and beta matrix used in the script are modified accordingly when the boron or nitrogen atom is missing. Besides, small perturbation effect is applied into the model to study the effects of impurities at the edges of BNNRs. The simulation result from this work is compared with a pristine BNNRs to study the impact of single vacancy of BNNRs to electronic properties of BNNRs. The comparison results showed that the band structure and local density of state for both ABNNRs and ZBNNRs with single vacancy defect is distorted when compared to pristine model. Besides, the effect of edge perturbation is symmetrical when compared to previous research.