No abstract

No abstract

The optical properties, electronic charge density, electronic structure of the new layered selenides materials, BaGdCuSe3, CsUCuSe3, CsZrCuSe3, and CsGdZnSe3 compounds have been calculated by using the full potential and linear augmented plane wave (FP‐LAPW) methods as applied in the WIEN2k package, which is based on the density functional theory. The ALnMSe3 compound's structure of these was (A = Cs, Ba; Ln = Zr, Gd, U; M = Cu, Zn) is composed of (n = 1, 2) layers, which might be separated by A atoms. It is to be observed that there is strong hybridization between the s, p, and d states of Zr, Gd, and Cu atoms. Around the gadolinium atom, the charge density contours are completely circular, but the Gadolinium “Gd” atom shows an ionic nature. To calculate the refractive index, we used Kramer's Kronig correlations with the imaginary part dielectric function. The decrease in the refractive index is due to the lack of probability for direct excitation of the electrons, resulting in a loss of energy. The value of the static refractive index for all reference compounds is about 1.75–2.25, which is indication that the material used in optoelectronic devices.

No abstract

Herein, we report on the impact of Zn doping on electronic and optical properties of manganese di-chromium oxide spinel MnCr2O4 via Mn0.5Zn0.5Cr2O4 doping scheme. For the quantum computational analysis on the targeted properties, we employed first-principles density functional theory approach within full-potential linearized augmented plane wave method by Modified Becke–Johnson potential. The calculated partial and total density of states revealed a strong hybridization among electronic orbitals of the constituent species while the asymmetric spin-polarized profiles of density of states showed magnetic nature of the spinels. The major interspecies spin interaction in the degenerate valence band is via (Mn↑+ Cr↑+ O↑) from -7 eV to Fermi level for spin up polarization. Interestingly, we predict a reduction in band gap of MnCr2O4 to order 1eV subjected to the Zn doping, which considerably modified the electronic and optical properties of the doped spinels Mn0.5Zn0.5Cr2O4 in contrast to its undoped counterpart. In particular, we predict an enhancement in absorption coefficient, energy loss function, reflectivity, dielectric constant and refractive index for Mn0.5Zn0.5Cr2O4 spinels at some regions of ultraviolet energy spectrum. The calculated static refractive index of MnCr2O4 is 1.59 and for Mn0.5Zn0.5Cr2O4 it is 1.4. The optoelectronic properties indicate the promising prospects of the Zn-doped spinels for potential application in optoelectronic devices.