Enhancement of optoelectronic properties of layered MgIn$$_{2}$$Se$$_{4}$$ compound under uniaxial strain, an ab initio study

Abstract

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 z -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.

Tuning the electronic properties of asymmetric YZrCOF MXene for water splitting applications: an ab initio study

“…48 The energy edges of the conduction band E CBM and valence band E VBM for YZrCOF are determined using the following formula concerning NHE: E VBM = χ − E e + 0.5 E g E CBM = E VBM − E g where E e is the energy of electron on the hydrogen scale with a value of 4.44 eV (ref. 49) and χ is the Mulliken electronegativity of YZrCOF given by: χ = ( χ (Y) χ (Zr) χ (C) χ (O) χ (F)) 1/5 …”

“…where E e is the energy of electron on the hydrogen scale with a value of 4.44 eV (ref. 49) and χ is the Mulliken electronegativity of YZrCOF given by:…”