A stibarsen [derived from Latin stibium (antimony) and arsenic] or allemontite, is a natural form of arsenic antimonide (SbAs) with the same layered structure as arsenic and antimony. Thus, exploring the two-dimensional SbAs nanosheets is of great importance to gain insights into the properties of group V-V compounds at the atomic scale. Here, we propose a class of two-dimensional V-V honeycomb binary compounds, SbAs monolayers, which can be tuned from semiconductor to topological insulator. By ab initio density functional theory, both α-SbAs and γ-SbAs display a significant direct band gap, while others are indirect semiconductors. Interestingly, in an atomically thin β-SbAs polymorph, spin-orbital coupling is significant, which reduces its band gap by 200 meV. Especially under biaxial tensile strain, the gap of β-SbAs can be closed and reopened with concomitant change of band shapes, which is reminiscent of band inversion known in many topological insulators. In addition, we find that the $Z_2$ topological invariant is 1 for β-SbAs under the tensile strain of 12%, and the nontrivial topological feature of β-SbAs is also confirmed by the gapless edge states which cross linearly at the Γ point. These ultrathin group-V-V semiconductors with outstanding properties are highly favorable for applications in alternative optoelectronic and quantum spin Hall devices.

• Received 22 February 2016
• Revised 2 May 2016

DOI:https://doi.org/10.1103/PhysRevB.93.245303