Strain induced band inversion and topological phase transition in methyl-decorated stanene film

The researches for new quantum spin Hall (QSH) insulators with large bulk energy gap are of much significance for their practical applications at room temperature in electronic devices with low-energy consumption. By means of first-principles calculations, we proposed that methyl-decorated stanene (SnCH(3)) film can be tuned into QSH insulator under critical tensile strain of 6%. The nonzero topological invariant and helical edge states further confirm the nontrivial nature in stretched SnCH(3) film. The topological phase transition originates from the s-p (xy) type band inversion at the Γ point with the strain increased. The spin-orbital coupling (SOC) induces a large band gap of ~0.24 eV, indicating that SnCH(3) film under strain is a quite promising material to achieve QSH effect. The proper substrate, h-BN, finally is presented to support the SnCH(3) film with nontrivial topology preserved.