Strain engineering on electronic structure and carrier mobility in monolayer GeP₃

Using density functional theory coupled with the Boltzmann transport equation with relaxation time approximation, we have studied the strain effect on the electronic structure and carrier mobility of two-dimensional monolayer GeP₃. We find that the energies of valence band maximum and conduction band minimum are nearly linearly shifted with a biaxial strain in the range of  −4% to 6%, and the band structure experiences a remarkable transition from semiconductor to metal with the appropriate compression (−5% strain). Under biaxial strain, the mobility of the electron and hole in monolayer GeP₃ reduces and increases by more than one order of magnitude, respectively. It is suggested that it is possible to perform successive transitions from an n-type semiconductor (−4% strain) to a good performance p-semiconductor (+6% strain) by applying strain in monolayer GeP₃, which is potentially useful for flexible electronics and nanosized mechanical sensors. (paper)