Modulation of the Electronic Properties of Ultrathin Black Phosphorus by Strain and Electrical Field

The structural and electronic properties of the bulk and ultrathin black phosphorus and the effects of in-plane strain and out-of-plane electrical field on the electronic structure of phosphorene are investigated using first-principles methods. The computed results show that the bulk and few-layer black phosphorus from monolayer to six-layer demonstrates inherent direct bandgap features ranging from 0.5 to 1.6 eV. Interestingly, the band structures of the bulk and few-layer black phosphorus from X point via A point to Y point present degenerate distribution, which shows totally different partial charge dispersions. Moreover, strong anisotropy in regard to carrier effective mass has been observed along different directions. The response of phosphorene to in-plane strain is diverse. The bandgap monotonically decreases with increasing compressive strain, and semiconductor-to-metal transition occurs for phosphorene when the biaxial compressive reaches −9%. Tensile strain first enlarges the gap until the strain reaches around 4%, after which the bandgap exhibits a descending relationship with tensile strain. The bandgaps of the pristine and deformed phosphorene can also be continuously modulated by the electrical field and finally close up at about 15 V/nm. Besides, the electron and hole effective mass along different directions exhibits different responses to the combined impact of strain and electrical field.