A DFT study of electronic, optical and thermoelectric properties of Ge-halide perovskites CsGeX3 (X=F, Cl and Br)

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites using DFT framework

“…The following formulas are used to compute the reflectivity, refractive index, extinction coefficient, and absorption coefficient for several optical properties. 53 ε( w ) = ε 1 ( w ) + i ε 2 ( w ) …”

Electronic and Optical Properties of CsGeX3 (X= Cl, Br, and I) Compounds

“…Generally, the geometric and electronic properties of CsGeX 3 have been studied; however, the critical factors, such as the orbital hybridizations in the chemical bonds, have not been discussed in detail. Only a few studies have been performed on the optical properties so far; ,,, most theoretical investigations are based on the density functional theory (DFT), and thus, the theoretical predictions on optical properties of CsGeX 3 compounds do not accommodate the experiment results . Note that the operation of a solar cell is highly dependent on the formation of excitons since the charge separations are hugely influenced by these electron–hole bound states.…”

Structural, dynamical, thermodynamic properties of CdYF3 perovskite

“…Determined the combined electronic structure and total density of states (TDOS) are used to characterize the electrical properties of the CdYF3 fluoroperovskite compound. In this part, the electronic structure is calculated using different approximations which reveals these potentials underestimating the well-known band-gap values [24][25][26][27]. All computed values are given in table 1 and electronic structures with highly symmetrized points of band structures are revealed in Figure 3 (a-e).…”

“…Fluoro-Perovskites of various compositions and geometries have gotten a lot of interest because of their fascinating applications in a variety of industrial and engineering fields [1][2][3][4][5][6][7][8] such as piezo-electricity [9,10], ferromagnetism [11,12], photoluminescence [13,14], colossal magneto-resistivity [15], and high-temperature superconductivity [16,17], photovoltaic [18,19], photo electrode [20,21] photo catalytic [22,23], and solid electrolyte [24,25]. These materials are cheap in renewables and offer high energy conversion efficiencies nearing 25% when related to the twenty-eight traditional solar cell devices.…”