Abstract
Using first-principles calculations we show that the electronic properties of multi-layered phosphorene (thickness=2, 4, and 6 layer) can be modulated by applying normal compressive strains (NCS). A small compressive strain (less than 1.5%) can trigger the direct-to-indirect band gap transition in these systems. With sufficient NCS, a semiconductor-metal transition (SMT) can be obtained, and the critical strain for the SMT gradually reduced with the increase of layer number. The decrease of inter-layer distance and P–P bond length induced by the NCS leads to these transitions. The HSE06 hybrid functional method is used to correct PBE gap.
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