Regular Article - Solid State and Materials
Enhancement of optoelectronic properties of layered MgInSe compound under uniaxial strain, an ab initio study
Laboratory of Materials Discovery, Unit of Research Materials and Renewable Energies, LEPM-URMER, University of Tlemcen, Tlemcen, Algeria
2 Laboratoire de Physique Théorique, Université de Tlemcen, 13000, Tlemcen, Algeria
Accepted: 19 August 2021
Published online: 22 September 2021
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 MgInSe could be a promising candidate for future electronic and optoelectronic technologies. To do this task, we have applied a uniaxial strain in the z-direction. The results show that MgInSe 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 MgInSe for future development in this area.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021