Bafekry A, Faraji M, Karbasizadeh S, Jappor H R, Sarsari I Abdolhosseini, Ghergherehchi M, Gogova D
Department of Radiation Application, Shahid Beheshti University, Tehran, Iran.
Micro and Nanotechnology Graduate Program, TOBB University of Economics and Technology, Sogutozu Caddesi No. 43 Sogutozu, 06560, Ankara, Turkey.
J Phys Condens Matter. 2021 Nov 18;34(6). doi: 10.1088/1361-648X/ac360a.
The experimental knowledge of the AlSb monolayer with double layer honeycomb structure is largely based on the recent publication (Le Qin20218184), where this monolayer was recently synthesized. Therefore, the aim of our research is to consequently explore the effects of substitutional doping and vacancy point defects on the electronic and magnetic properties of the novel hexagonal AlSb monolayer. Besides experimental reports, the phonon band structure and cohesive energy calculations confirm the stability of the AlSb monolayer. Its direct bandgap has been estimated to be 0.9 eV via the hybrid functional method, which is smaller than the value of 1.6 eV of bulk material. The majority of vacancy defects and substitutional dopants change the electronic properties of the AlSb monolayer from semiconducting to metallic. Moreover, the Mgimpurity has demonstrated the addition of ferromagnetic behavior to the material. It is revealed through the calculation of formation energy that in Al-rich conditions, the vacant site of Vis the most stable, while in Sb-rich circumstances the point defect of Vgets the title. The formation energy has also been calculated for the substitutional dopants, showing relative stability of the defected structures. We undertook this theoretical study to inspire many experimentalists to focus their efforts on AlSb monolayer growth incorporating different impurities. It has been shown here that defect engineering is a powerful tool to tune the properties of novel AlSb two-dimensional monolayer for advanced nanoelectronic applications.
具有双层蜂窝结构的锑化铝单层的实验知识很大程度上基于最近的出版物（Le Qin20218184），该单层最近已被合成。因此，我们研究的目的是相应地探索替代掺杂和空位点缺陷对新型六边形锑化铝单层的电子和磁性的影响。除了实验报告外，声子能带结构和结合能计算证实了锑化铝单层的稳定性。通过杂化泛函方法估计其直接带隙为0.9电子伏特，小于体材料1.6电子伏特的值。大多数空位缺陷和替代掺杂剂将锑化铝单层的电子性质从半导体转变为金属。此外，镁杂质已证明给材料添加了铁磁行为。通过形成能的计算表明，在富铝条件下，V的空位是最稳定的，而在富锑情况下，V的点缺陷占主导。还计算了替代掺杂剂的形成能，显示了缺陷结构的相对稳定性。我们进行这项理论研究是为了激励许多实验人员将精力集中在包含不同杂质的锑化铝单层生长上。这里已经表明，缺陷工程是调整新型二维锑化铝单层性质以用于先进纳米电子应用的有力工具。
