DFT-BASEDAB INITIOSTUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITECsMF₃(M = CaANDSr)

Abstract

Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3( A = Cs ; M = Ca and Sr ) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF2Cl Nanorods

“…Fluoroperovskite compounds can also be used in biomedical applications for measuring doses during radiation therapy as radiation imaging plates intended for γ rays, X‐rays, and thermal neutrons. [ 6 ] Wide bandgaps in fluoroperovskites also make them suitable for UV and vacuum UV (VUV) range window materials, [ 15 ] which is consistent with the results of El Ouenzerfi et al [ 16 ] by exploring the energy bandgap, band structure, and lattice constant of LiBaF 3 , LiCaF 3 , and LiSrF 3 . Park et al further proposed the formation of another fluorine‐based structure KPbF 3 theoretically and verified its stability by replacing F completely with chlorine (Cl).…”

“…[1][2][3] The structure of HPs resembles well with calcium titanate CaTiO 3 , a natural mineral, with the chemical formula of ABX 3 where A is a cation with a large ionic radius, B, a cation with a small ionic radius, and X, a halide or mixed halide. [4][5][6][7][8] More specifically, cation A is located at the center of an elaborative framework of cornersharing BX 6 halide octahedra. The crystal structure of different perovskites has been understood by different indicators.…”

Exchange-correlation functional's impact on structural, electronic, and optical properties of (N2H5)PbI3 perovskite

“…The band gap is close to the ones of MAPI and in the lower energy region of the visible spectrum, making HAPI a potential material for various optoelectronic applications [ 4 ], whereas significantly lower than the hexagonal phase of HAPI [ 26 ]. However, both LDA and GGA underestimate band structures, which can be the reason for the lower obtained band gap compared to the experimental results [ 38 , 39 ]. Compared to FAPI, the obtained bandgap of HAPI is significantly higher [ 40 ].…”

A DFT study on structural, electronic, and optical properties of cubic perovskite semiconductors InXF3 (X = Be and Ca) for optoelectronic applications

“…To study the characteristics of those compounds, we investigated the electronic band structure [21], density of states (DOSs) [22,23], and optical properties [24,25] of InBeF 3 and InCaF 3 compounds. The investigation employs the full-potential linearized augmented plane wave (FP-LAPW) approach [26,27]. The effect of the GGA_PBE and TB-mBJ approximations on the properties of the compounds is investigated.…”