Designing isoelectronic counterparts to layered group V semiconductors

Abstract

In analogy to III-V compounds, which have significantly broadened the scope of group IV semiconductors, we propose IV-VI compounds as isoelectronic counterparts to layered group V semiconductors. Using {\em ab initio} density functional theory, we study yet unrealized structural phases of silicon mono-sulfide (SiS). We find the black-phosphorus-like $\hat{I}\pm$-SiS to be almost equally stable as the blue-phosphorus-like ${\hat{I}}^2$-SiS. Both $\hat{I}\pm$-SiS and ${\hat{I}}^2$-SiS monolayers display a significant, indirect band gap that depends sensitively on the in-layer strain. Unlike 2D semiconductors of group V elements with the corresponding nonplanar structure, different SiS allotropes show a strong polarization either within or normal to the layers. We find that SiS may form both lateral and vertical heterostructures with phosphorene at a very small energy penalty, offering an unprecedented tunability in structural and electronic properties of SiS-P compounds.

7 pages, 5 figures