Benchmark investigation of band-gap tunability of monolayer semiconductors under hydrostatic pressure with focus-on antimony

Abstract

In this paper, the band-gap tunability of three monolayer semiconductors under hydrostatic pressure was intensively investigated based on first-principle simulations with a focus on monolayer antimony (Sb) as a semiconductor nanomaterial. As the benchmark study, monolayer black phosphorus (BP) and monolayer molybdenum disulfide (MoS2) were also investigated for comparison. Our calculations showed that the band-gap tunability of the monolayer Sb was much more sensitive to hydrostatic pressure than that of the monolayer BP and MoS2. Furthermore, the monolayer Sb was predicted to change from an indirect band-gap semiconductor to a conductor and to transform into a double-layer nanostructure above a critical pressure value ranging from 3 to 5 GPa. This finding opens an opportunity for nanoelectronic, flexible electronics and optoelectronic devices as well as sensors with the capabilities of deep band-gap tunability and semiconductor-to-metal transition by applying mechanical pressure.