Linear interband optical refraction and absorption in strained black phosphorene

Abstract

Abstract Strain effects have been widely addressed in monolayer black phosphorus (MBP) due to its significant influence on the orbital hybridization of atoms. In this theoretical contribution, we use the tight-binding model, the Harrison rule and the Kubo formula to describe the optical refraction and absorption of MBP in detail. The analytical study of the band gap in strained MBP demonstrates electronic phase transitions from semiconductor-to-semimetal/metal and semiconductor-to-insulator, in which both the compressive and tensile strains act linearly on the band gap alterations. The critical strains corresponding to these phase transitions are fully characterized as well. Our calculations show that the variation of the refraction inflections and absorption peaks depends on the strained band gap, however; the band gap changes under out-of-plane strains are different than the in-plane ones. The conditions under which this discrepancy is significant and/or negligible are investigated. Moreover, the dedication of minimal/maximal optical refraction and/or absorption in MBP to both in-plane and out-of-plane strains are fully addressed. Our theoretical results clarify the strain-induced interplay between the band gap and optical properties to propose a wide range of applications in nano-optoelectronics.