Exploring dynamical, mechanical and optoelectronic properties of cubic Mg3CdO4: First-principle study

Abstract The search for a new stable material with unparalleled properties has attracted the interest of the scientific community due to the rapid development of technology and it can be very inspiring to future experiments. In this paper, electronic structure, stability, optical and mechanical properties of a new structure of Mg3CdO4 formed by the binary oxides MgO and CdO are investigated in detail using state-of-the-art density functional theory (DFT). The stability was confirmed by calculating their formation energy as well as from elastic constants. Additionally, the positive phonon dispersion curves confirm the dynamical stability of this phase. The analysis of the electronic properties indicates that the Mg3CdO4 is an indirect semiconductor with a bandgap of 3.129 eV. Moreover, the optical properties of this compound were comprehensively studied and discussed in terms of the dielectric function, refractive index, absorption coefficient, reflectivity, and loss function. The results provide theoretical support for the exploration of Mg3CdO4 potential applications in optoelectronic technologies.