1. Magnetism and piezoelectricity of hexagonal boron nitride with triangular vacancy.
- Author
-
Lu-Si Zhao, Chun-Ping Chen, Lin-Lin Liu, Hong-Xia Yu, Yi Chen, and Xiao-Chun Wang
- Subjects
BORON nitride ,MOLECULAR dynamics ,HEXAGONAL crystal system ,CRYSTAL structure ,DENSITY functional theory - Abstract
First-principle calculations reveal that the configuration system of hexagonal boron nitride (h-BN) monolayer with triangular vacancy can induce obvious magnetism, contrary to that of the nonmagnetic pristine boron nitride monolayer. Interestingly, the h-BN with boron atom vacancy (V
B -BN) displays metallic behavior with a total magnetic moment being 0.46μB per cell, while the h-BN with nitrogen atom vacancy (VN -BN) presents a half-metallic characteristic with a total magnetic moment being 1.0μB per cell. Remarkably, piezoelectric stress coefficient e11 of the VN -BN is about 1.5 times larger than that of pristine h-BN. Furthermore, piezoelectric strain coefficient d11 (12.42 pm/V) of the VN -BN is 20 times larger than that of pristine h-BN and also one order of magnitude larger than the value for the h-MoS2 monolayer, which is mainly due to the spin-down electronic state in the VN -BN system. Our study demonstrates that the nitrogen atom vacancies can be an efficient route to tailoring the magnetic and piezoelectric properties of h-BN monolayer, which have promising performances for potential applications in nano-electromechanical systems (NEMS) and nanoscale electronics devices. [ABSTRACT FROM AUTHOR]- Published
- 2018
- Full Text
- View/download PDF