Two-dimensional aluminum phosphide semiconductor with tunable direct band gap for nanoelectric applications.

More and more attractive applications of two-dimensional (2D) materials in nanoelectronic devices are being achieved successfully, which promotes the rapid and extensive development of new 2D materials. In this work, the structural and electronic properties of the V structure aluminum phosphide (V-AlP) monolayer are examined by density functional calculations, and its electronic properties under strain and an electric field are also explored in detail. The computation results indicate that it has good stability. Interestingly, it possesses a wide direct gap (2.6 eV), and its band gap exhibits a rich behavior depending on the strain, E-field and layer stacking. Under biaxial strain, its band gap can be tuned from 1 eV to 2.6 eV. And a direct-indirect band gap transition is found when external tension is applied. The V-AlP monolayer also exhibits anisotropic behavior as its band structure variation trends under strains along different directions are obviously different. When the external E-field is changed from 0.5 V Å to 1 V Å, the band gap of the V-AlP monolayer can be tuned linearly from 0 eV to 2.6 eV. Layer stacking narrows the band gap of the 2D V-AlP material. It is concluded that strain, E-field and layer stacking can all be used effectively to modify the electronic property of the V-AlP monolayer. Thus, these results indicate that the V-AlP monolayer will have promising applications in nanoelectric devices.