Effect of Amidogen Functionalization on Quantum Spin Hall Effect in Bi/Sb(111) Films

Abstract

Knowledge about chemical functionalization is of fundamental importance to design novel two-dimensional topological insulators. Despite theoretical predictions of quantum spin Hall effect (QSH) insulator via chemical functionalization, it is quite challenging to obtain a high-quality sample, in which the toxicity is also an important factor that cannot be ignored. Herein, using first-principles calculations, we predict an intrinsic QSH effect in amidogen-functionalized Bi/Sb(111) films (SbNH₂ and BiNH₂), characterized by nontrivial Z₂ invariant and helical edge states. The bulk gaps derived from p_x,y orbitals reaches up to 0.39 and 0.83 eV for SbNH₂ and BiNH₂ films, respectively. The topological properties are robust against strain engineering, electric field, and rotation angle of amidogen, accompanied with sizable bulk gaps. Besides, the topological phases are preserved with different arrangements of amidogen. The H-terminated SiC(111) is verified as a good candidate substrate for supporting the films without destroying their QSH effect. These results have substantial implications for theoretical and experimental studies of functionalized Bi/Sb films, which also provide a promising platform for realizing practical application in dissipationless transport devices at room temperature.

Keywords: first-principles calculations; quantum spin Hall effect; spintronics; topological insulators; two-dimensional materials.