Modulating electronic structure of two-dimensional AsP via external strain and electric field

In this paper, the density functional theory calculations show that the electronic structure of monolayer honeycomb AsP can be effectively tailored by both applied strain and electric field. By applying external strains, the band gap of monolayer honeycomb AsP can be monotonous reduced by bigger strains. More interestingly, by applying 10% tensile strains along biaxial and uniaxial zigzag directions, monolayer honeycomb AsP becomes a direct band gap semiconductor with the band gaps of 1.28 and 1.73 eV, respectively, which are in the visible light region and suggest solar energy conversion applications. This work provides a feasible way of making monolayer 8-AsP a direct semiconductor and a good candidate for photocatalysts.