Abstract
Abstract
In this work, we present computational investigations of the electronic, the optical and the magnetic properties of the Li2BeTMSe4(TM = V, Cr, Mn, Fe) compounds using the first-principle calculations based on the density functional theory. In this respect, we employ the generalized gradient approximation corrected by the Tran-Balaha modified Becke-Johnson exchange potential to obtain more accurate results. Among these outcomes, we first study the electronic properties such as the band energy dispersion and the state densities. Regarding this, the Li2BeTMSe4 quaternary family is found to have an indirect band gap of 1.910 eV, 1.905 eV, 2.223 eV and 1.278 eV for TM = V, Cr, Mn, and Fe, respectively. Further, an examination of the optical properties reveals that the computed optical absorption spectra cover a broad energy range in the visible and the ultraviolet spectrums. Motivated by spintronic applications, we additionally determine the total and the local magnetic moments. Then, we compute the associated Curie temperatures via a linear relation with the total magnetic moments. Among others, the Li2BeTMSe4(TM = V, Cr, Mn, Fe) materials involve acceptable temperatures showing potential applications for high temperature nano-devices activities. Comparing the obtained findings with the available ones, the acquired results indicate that the Li2BeTMSe4(TM = V, Cr, Mn, Fe) materials exhibit a wide range of applications in solar cells, optoelectronics, and other fields.