Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene

Abstract: Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. In this work, strain effect on the electronic band structure of phosphorene was studied using first principles methods. It was found that phosphorene can withstand a surface tension and tensile strain up to 10 N/m and 30%, respectively. The band gap of phosphorene experiences a direct-indirect-direct transition when axial strain is applied. A moderate -2% compression in the zigzag direction can trigger this gap transition. With sufficient expansion (+11.3%) or compression (-10.2% strains), the gap can be tuned from indirect to direct again. Five strain zones with distinct electronic band structure were identified and the critical strains for the zone boundaries were determined. The origin of the gap transition was revealed and a general mechanism was developed to explain energy shifts with strain according to the bond nature of near-band-edge electronic orbitals. Effective masses of carriers in the armchair direction are an order of magnitude smaller than that of the zigzag axis indicating the armchair direction is favored for carrier transport. In addition, the effective masses can be dramatically tuned by strain, in which its sharp jump/drop occurs at the zone boundaries of the direct-indirect gap transition.