Modulation of electronic and mechanical properties of phosphorene through strain

Mohammad Elahi, Kaveh Khaliji, Seyed Mohammad Tabatabaei, Mahdi Pourfath, Reza Asgari

Published 2014-07-29, updated 2015-03-25Version 2

We report a first-principles study on the elastic, vibrational, and electronic properties of recently synthesized phosphorene. By calculating Gr\"uneisen parameters, we evaluate the frequency shift of Raman/infrared active modes via symmetric biaxial strain. We also study an inducing semiconductor-metal transition, the gap size, and 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 $\Gamma-X$ direction in the first Brillouin zone.