Electronic structure and carrier mobility of BC6N/BN van der Waals heterostructure induced by in-plane strains

Abstract

A novel BC6N/BN van der Waals heterostructure is fabricated by stacking a semiconducting BC6N sheet on a hexagonal BN monolayer. Employing first-principles calculations, the structural stability, electronic structure, and carrier mobility of the BC6N/BN heterostructure induced by in-plane uniaxial and biaxial strains are systematically investigated. The stable BC6N/BN heterostructure is direct semiconductor with a band gap of 1.16 eV. The band gaps of the BC6N/BN increased linearly (from 1.16 to 1.30 eV) with the increase in compressive strain, but shows an opposite trend of increasing and decreasing with an increase in corresponding uniaxial and biaxial tensile strains. The carrier mobility can be improved significantly in BC6N/BN heterostructure, and the carrier mobility is decline by uniaxial strains and displays linear variation by biaxial strains. The results suggest that the electronic structure and carrier mobility of the BC6N/BN heterostructure can be modulated by in-plane strains, thus indicating that it can be used for designing next-generation nanoelectronics devices.