Using density functional theory, a detailed computational study is performed to explore the structural and electronic properties of a black phosphorene monolayer, bilayer, and trilayer under a uniaxial strain along the armchair (b axis) and zigzag (a axis) directions. In the case of a monolayer black phosphorene, it is found that strain along the armchair direction slightly affects the a lattice parameter and the puckering height (Δ). Along the zigzag direction, however, variation of the a lattice parameter is compensated by both the a and b lattice variations while the parameter Δ remains unaffected. In the case of bilayer and trilayer black phosphorene, a similar behavior is observed where the layer-spacing “d” acts as an additional degree of liberty for strain compensation. In terms of electronic properties, strain along the armchair and zigzag directions changes the nature of the Γ point in the bandgap from a direct to an indirect electronic transition as a function of the strain value. In the strain range from −14% to +6%, all black phosphorene structures behave similarly to classical semiconductors. However, the size and strain combined effect significantly affects the Fermi energy position. Around 0% strain, all black phosphorene structures are of p-type, while they switch to an n-type semiconductor in the range of strain values from +2% up to +14%. This p-type to n-type transition may have a major technological impact in fields where mono- and hetero-junctions are considered.
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