The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene

Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties. Here, we unraveled the shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene based on first-principles calculations. Lattice dynamic analysis demonstrated that phosphorene can sustain up to 10% applied shear strain. The band gap of phosphorene experiences a direct to indirect transition when 5% shear strain is applied. The electronic origin of direct to indirect gap transition from 1.54 eV at ambient condition to 1.22 eV at 10% shear strains for phosphorene was explored and the anisotropy diminution in phosphorene is discussed by calculating the maximum sound velocities, effective mass and decomposed charge density, which signals the undesired shear-induced direct to indirect gap transition in the applications of phosphorene for electronics and optoelectronics. On the other hand, the shear-induced electronic anisotropy properties suggest that phosphorene can be applied as the switcher in the nano electronic applications.
Comment: 25 pages,9 figures, and 50 references