Strain-driven modulation of the electronic, optical and thermoelectric properties of β-antimonene monolayer: A hybrid functional study

Abstract Electronic, optical, and thermoelectric properties of the β -antimonene ( β -Sb) monolayer under the external biaxial strain effects are fully investigated through the first-principles calculations. The studied two-dimensional (2D) system is dynamically and structurally stable as examined via phonon spectrum and cohesive energy. At equilibrium, the β -Sb single layer exhibits an indirect band gap of 1.310 and 1.786 eV as predicted by the PBE and HSE06 functionals, respectively. Applying external strain may induce the indirect–direct gap transition and significant variation of the energy gap. The calculated optical spectra indicate the enhancement of the optical absorption in a wide energy range from infrared to ultraviolet as induced by the applied strain. In the visible and ultraviolet regime, the absorption coefficient can reach values as large as 82.700 (104/cm) and 91.458 (104/cm). Results suggest that the thermoelectric performance may be improved considerably by applying proper external strain with the figure of merit reaching a value of 0.665. Our work demonstrates that the external biaxial strains may be an effective method to make the β -Sb monolayer prospective 2D material for optoelectronic and thermoelectric applications.