Strain engineered structural, mechanical and electronic properties of monolayer phosphorene: A DFT study

Abstract

Role of strain in engineering structural, mechanical and electronic properties and their anisotropy in monolayer phosphorene has been investigated using density functional calculations. The in-plane Youngs's modulus, estimated as 102.45 N/m and 23.43 N/m along zigzag and armchair directions, respectively confirms substantial elastic anisotropy. Phosphorene is also verified as a super flexible material which can withstand a tensile strain up to 35 % (70 %) along zigzag (armchair) direction. Furthermore, band gap (E_g) engineering, band dispersion mechanism, multiple direct-to-indirect band gap transition, semiconductor-to-metal transition, anisotropy in carrier effective mass in phosphorene due to application of strain has been comprehensively investigated and explained. It is predicted that, E_g of phosphorene can be widely tuned in the range, 0–1.12 eV by applying compressive and tensile strains. The observed super flexible nature, wide tunable electronic properties and their anisotropy recommends phosphorene a preferred material for designing flexible optoelectronic devices with directional selectivity.