Strain-tunable electronic and optical properties of BC3 monolayer

Two-dimensional layered nanostructures with unique electronic and optical properties may hold great potential in nanoelectronics and optoelectronics applications. In this work, structural stability, elastic, electronic, and optical properties of BC3 monolayers have been investigated using a first-principles study. The BC3 monolayer can be regarded as a series of hexagonal C rings with the connections of B atoms, which has been tested to be highly dynamically stable. The in-plane stiffness is 316.2 N cm−1, potentially rivalling graphene. A screened hybrid density functional HSE06 is used to calculate the electronic and optical properties. It is found that the BC3 monolayer is an indirect band gap semiconductor with a moderate gap energy of 1.839 eV. Spatial charge distribution to the valence band maximum and the conduction band minimum is analyzed to explore the origin of indirect band gap features. By calculating the complex dielectric function, optical properties considered as excitonic effects are discussed. Besides, the effects of various in-plane strains on electronic and optical properties are explored. Our results of good structural stability, moderate and tunable band gap, and strain-controllable optical properties suggest that the BC3 monolayer holds great promise in the applications of nanoelectronic and optoelectronic devices.