Modulation of electronic and mechanical properties of phosphorene through strain

Abstract

We report a first-principles study on the elastic, vibrational, and electronic properties of the recently synthesized phosphorene. By calculating the Gr\"uneisen parameters, we evaluate the frequency shift of the Raman and infrared active modes via symmetric biaxial strain. We also study a strain-induced semiconductor-metal transition, the gap size, and the effective mass of carriers in various strain configurations. Furthermore, we unfold the emergence of a peculiar Dirac-shaped dispersion for specific strain conditions including the zigzag-oriented tensile strain. The observed linear energy spectrum has distinct velocities corresponding to each of its linear branches and is limited to the $\ensuremath{\Gamma}\text{\ensuremath{-}}X$ direction in the first Brillouin zone.