Enhancement of optoelectronic properties of layered MgIn[Formula: see text] Se[Formula: see text] compound under uniaxial strain, an ab initio study

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[Formula: see text] Se[Formula: see text] 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 MgIn[Formula: see text] Se[Formula: see text] can support only a [Formula: see text] 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[Formula: see text] Se[Formula: see text] for future development in this area.