二维V型AlP半导体及其可调直接带隙

Two-dimensional V structure aluminum phosphide semiconductor and its tunable direct band gap

一种新型单分子层V型结构磷化铝(V-AlP)二维半导体材料被理论预测,且通过第一性原理计算,它的稳定性和电学性质也得到详细考察.在外加应力和电场作用下,其电子结构被有效地调控.计算结果表明它有很好的稳定性,且具有宽的直接带隙(2.6 eV).在双轴应力下,其带隙可以在(1~2.6 eV)范围内调控.在外加张力的作用下,其直接带隙可以转变成间接带隙.在不同的应力作用下,单层V-AlP的能带结构变化趋势明显不同,因此其表现出对外加应力的各向异性.当外加电场从5 V·nm^(-1)变为10 V·nm^(-1)时,单层V-AlP的带隙可以从0 eV线性调控到2.6 eV.研究结果表明应力和电场都可以有效地改变单层V-AlP的电子能带结构,因此这种二维V-AlP在纳米电子器件中有着广阔的应用前景.

A new two-dimensional semiconductor,V structure aluminum phosphide(V-AlP)monolayer,is predicted theoretically and its structural and electronic properties are examined in detail through using first principle calculations.And under strain and electric field,its electronic properties are effectively regulated.The computation results indicate that it has good stability.It possesses a wide directgap(2.6 eV).Under biaxial strain,its bandgap can be tuned from 1 eV to 2.6 eV.And a direct-indirect bandgap transition is found when the external tension is applied.V-AlP monolayer also exhibits anisotropic behavior for its band structure variation trends under strains along different directions are obviously different.When the external E-field change from 5 V·nm^(-1)to 10 V·nm^(-1),the bandgap of V-AlP monolayer can be tuned linearly from 0 eV to 2.6 eV.It is concluded that strain and E-field can all be used effectively to modify the electronic property of the V-AlP monolayer.Thus,these results indicate that V-AlP monolayer will have promising applications in nanoelectric devices.