Nontrivial topological electronic structures in a single Bi(111) bilayer on different substrates: A first-principles study

Abstract

Electronic structures, minimum energy configurations, and band topology of strained Bi(111) single bilayers placed on a variety of semiconducting and insulating substrates are investigated using first-principles calculations. A topological phase diagram of a free-standing Bi bilayer is presented to help guide the selection of suitable substrates. The insulating hexagonal-BN is identified as the best candidate substrate material for supporting nontrivial topological insulating phase of Bi bilayer thin films. A planar hexagonal Bi layer is predicted under tensile strain, which we show could be realized on a SiC substrate. The Bi bilayer becomes metallic under the compressive strain induced by Si and Ge substrates.