Strain-tunable electronic and optical properties of h-BN/BC3 heterostructure with enhanced electron mobility* *Project supported by the National Natural Science Foundation of China (Grant No. 11904081) and the Natural Science Foundation of Henan Province, China (Grant Nos. 202300410247 and 21A140013).

Abstract

By using first-principles calculation, we study the properties of h-BN/BC3 heterostructure and the effects of external electric fields and strains on its electronic and optical properties. It is found that the semiconducting h-BN/BC3 has good dynamical stability and ultrahigh stiffness, enhanced electron mobility, and well-preserved electronic band structure as the BC3 monolayer. Meanwhile, its electronic band structure is slightly modified by an external electric field. In contrast, applying an external strain can mildly modulate the electronic band structure of h-BN/BC3 and the optical property exhibits an apparent redshift under a compressive strain relative to the pristine one. These findings show that the h-BN/BC3 hybrid can be designed as optoelectronic device with moderately strain-tunable electronic and optical properties.