Yang Xuxin, Mao Caixia, Hu Yonghong, Cao Hui, Zhang Yuping, Zhao Dong, Chen Zhiyuan, Xie Meiqiu
School of Nuclear Technology and Chemistry & Biology, Hubei University of Science and Technology Xianning 437100 China
School of Mathematics and Statistics, Hubei University of Science and Technology Xianning 437100 China
RSC Adv. 2020 Jul 2;10(42):25170-25176. doi: 10.1039/d0ra04424e. eCollection 2020 Jun 29.
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.
二维（2D）材料在纳米电子器件中的应用越来越成功且具有吸引力，这推动了新型二维材料的快速广泛发展。在这项工作中，通过密度泛函计算研究了V结构磷化铝（V-AlP）单层的结构和电子性质，并详细探讨了其在应变和电场下的电子性质。计算结果表明它具有良好的稳定性。有趣的是，它具有较宽的直接带隙（2.6 eV），并且其带隙根据应变、电场和层堆叠情况呈现出丰富的变化。在双轴应变下，其带隙可从1 eV调至2.6 eV。并且当施加外部拉力时会出现直接-间接带隙跃迁。V-AlP单层还表现出各向异性行为，因为其在不同方向应变下的能带结构变化趋势明显不同。当外部电场从0.5 V Å 变为1 V Å时，V-AlP单层的带隙可从0 eV线性调至2.6 eV。层堆叠会使二维V-AlP材料的带隙变窄。得出的结论是，应变、电场和层堆叠都可以有效地用于改变V-AlP单层的电子性质。因此，这些结果表明V-AlP单层在纳米电子器件中将有广阔的应用前景。
