Band engineering of Dirac materials in SbmBin lateral heterostructures

Abstract

Band engineering the electronic structures of Sb_mBi_n lateral heterostructures (LHS) from antimonene and bismuthene is systematically investigated using first principles calculations. The spin–orbit coupling is found to be crucial in determining electronic structures of Sb_mBi_n LHS. The results indicate that these lateral heterostructures have a type-II band alignment which can be easily tuned using their size and tensile strain. The band gap tends to zero when the lateral heterostructure size is larger than a critical value, which intrinsically corresponds to a semiconductor-to-semimetal transition. The band inversion near the Γ point occurs under suitable tensile strain, indicating that Sb_mBi_n LHS are very promising to realize quantum spin Hall effects.