Rerbal Benali, Ouahrani Tarik
Laboratory of Materials Discovery, Unit of Research Materials and Renewable Energies, LEPM-URMER, University of Tlemcen, Tlemcen, Algeria.
Laboratoire de Physique Théorique, Université de Tlemcen, 13000 Tlemcen, Algeria.
Eur Phys J B. 2021;94(9):185. doi: 10.1140/epjb/s10051-021-00188-7. Epub 2021 Sep 22.
We argue that tuning the structure of a semiconductor offers abundant scope for use in a number of applications. In this work, by means of comprehensive density functional theory computations, we demonstrated that layered MgIn Se could be a promising candidate for future electronic and optoelectronic technologies. To do this task, we have applied a uniaxial strain in the -direction. The results show that MgIn Se can support only a of deformation without losing its dynamical stability. However, we showed that the effect of strain strongly affects the bonding pattern, which tends to increase the bandgap value. Both the charge density and noncovalent interactions were analyzed to understand this behavior. In addition, we saw that the application of non-hydrostatic pressure also enhanced the photocatalytic/optoelectronic performance of the investigated material, offering useful insights into layered MgIn Se for future development in this area.
我们认为，调整半导体的结构可为多种应用提供广阔的空间。在这项工作中，通过全面的密度泛函理论计算，我们证明了层状MgInSe有望用于未来的电子和光电子技术。为完成此任务，我们在 方向施加了单轴应变。结果表明，MgInSe仅能承受 的变形而不失去其动力学稳定性。然而，我们表明应变的影响强烈影响键合模式，这往往会增加带隙值。通过分析电荷密度和非共价相互作用来理解这种行为。此外，我们发现施加非静水压力也增强了所研究材料的光催化/光电子性能，为层状MgInSe在该领域的未来发展提供了有用的见解。
