Effect of intrinsic defects on the electronic structure and thermoelectricity of two-dimensional boron arsenide

Abstract

Systematic study of the two-dimensional (2D) BAs in the inherent defects on the material electronic structure (by using effective band structure), magnetic properties and thermoelectric properties of the impact by means of density general function theory (DFT) calculations. The inversion defect of the As atom replacing the B atom retains the semiconductor properties, other defects all cause the material to exhibit metallic properties. The vacancy defects and interstitial defects makes the system introduce magnetism, the magnetic originate mainly from the s and p orbitals of the atoms near the defects, and the contribution of the d orbital is almost negligible. Novelty is that the defect of a B atom replacing an As atom significantly improves the thermoelectric performance of the system. The results provide the basis for the application of 2D BAs in magnetic materials, microelectronic devices and thermoelectric materials.