Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations

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.

Tuned optoelectronic and thermoelectric properties of TIMX2 through M=Ga,In X=S,Se,Te intercalation

“…By this optimized geometry, we find out the theoretical study of structural electronic and optical properties of TlX and TlMX 2 (M =In, Ga; X = Te, Se, S) compounds. We studied all these properties by using, full potential linearized augmented plane wave (FPLAPW) through WIEN-2k code [11][12][13][14][15][16][17][18], within the framework of the DFT [19][20][21][22][23][24][25][26]. The exchange correlation energy was calculated by means of the local density approximation (LDA) and the generalized gradient approximation (GGA) [27][28][29][30][31][32][33][34][35][36][37][38].…”

“…The Investigation of optical properties provides some important basic information. It gives formation regarding filled and unfilled electronic states within the energy band [20]. The optical dispersion properties are very important in the field of optoelectronic device applications.…”