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Using first-principles calculations, we have investigated the evolution ofband-edges in few-layer phosphorene as a function of the number of P layers.Our results predict that monolayer phosphorene is an indirect band gapsemiconductor and its valence band edge is extremely sensitive to strain. Itsband gap could undergo an indirect-to-direct transition under a latticeexpansion as small as 1% along zigzag direction. A semi-empirical interlayercoupling model is proposed, which can well reproduce the evolution of valenceband-edges obtained by first-principles calculations. We conclude that theinterlayer coupling plays a dominated role in the evolution of the band-edgesvia decreasing both band gap and carrier effective masses with the increase ofphosphorene thickness. A scrutiny of the orbital-decomposed band structureprovides a better understanding of the upward shift of valence band maximumsurpassing that of conduction band minimum.

Role of Interlayer Coupling on the Evolution of Band Edges in Few-Layer Phosphorene