Effect of point defects and functionalization on structural stability and electron properties of borophene as investigated by means of density functional theory

S Kh Khadiullin, A A Kistanov, A Y Morkina, E A Korznikova
2019 IOP Conference Series: Materials Science and Engineering  
The discovery of a new two dimensional material is a new trend emerged after the discovery of graphene in 2004. Hundreds of new materials have been predicted, designed and investigated during last decade. Many of them have outstanding properties for potential application in new technologies. One of those materials is so-called borophene, being isolated atomically thin boron. This material can show different electronic properties, including semiconducting, semi-metallic, and metallic states due
more » ... o its unique structure. Borophene demonstrates unusually high in-plane elasticity and strength. The crucial point for application of borophene is its low structural stability at room temperature. A possible way to solve this problem is the functionalization of its surface by external atoms like hydrogen and fluorine. This work presents a study on the effect of O dopants and the presence of vacancy defects on electronic properties of borophene by using first-principles calculations. It was revealed that unlike other 2D materials, the band structure of borophene is stable by respect to the abovementioned factors. However, the doping by O atoms is found as an effective way to increase the stability of the borophene sheet.
doi:10.1088/1757-899x/672/1/012032 fatcat:3wzrhf6embb3tori5siehsh3rm