Quantum spin Hall insulators in chemically functionalized As (110) and Sb (110) films

We propose a new type of quantum spin Hall (QSH) insulator in chemically functionalized As (110) and Sb (110) film. According to first-principles calculations, we find that metallic As (110) and Sb (110) films become QSH insulators after being chemically functionalized by hydrogen (H) or halogen (Cl and Br) atoms. The energy gaps of the functionalized films range from 0.121 eV to 0.304 eV, which are sufficiently large for practical applications at room temperature. The energy gaps originate from the spin-orbit coupling (SOC). The energy gap increases linearly with the increase of the SOC strength λ/λ₀. The Z₂ invariant and the penetration depth of the edge states are also calculated and studied for the functionalized films.