Investigation of Structural, Electronic and Optical Properties of Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 Lead-Free Halide Double Perovskites Regarding with Cs2InAgCl6 Perovskites Cell and a Comparative Study by DFT Functionals

Abstract

Electronics band structures, the total density of state, the partial density of state and optical properties were investigated by DFT method for A 2 InAgCl 6 (A= Cs, Na, K, and Rb). Moreover, the band gap of Na 2 InAgCl 6 , K 2 InAgCl 6 , Rb 2 InAgCl 6 and Cs 2 InAgCl 6 were calculated at 1.039 eV, 1.041 eV, 1.039 eV and 1.089 eV by GGA with PBE, 0.784 eV, 0.769 eV, 0.775 eV and 0.770 eV by LDA with CA-PZ and 1.310 eV, 1.152 eV, 1.180 eV and 1.169 eV by GGA with RPBE functionals. The density of states (DOS) and partial density of states (PDOS) were evaluated. Among of used functionals, GGA with RPBE functional has considered the appropriate and acceptable method for calculation of band gap where the 1.310 eV of band gap was reported for Cs 2 InAgCl 6 , which is close to experimental value at 1.370 eV. The crystal, Na 2 InAgCl 6 , has considered as the best perovskites cell among other four due to low band gap, and the main cause is revealed that it has attached the lightest Na atom to convey the low band gap as lower surface or atomic size atom.

A DFT study of optoelectronic, elastic and thermo-electric properties of the double perovskites Rb2SeX6 (X=Br,Cl)

“…The amplitude of incident waves and reflected waves is used to calculate the reflection coefficient R(ω) [18]. The reflectivity of a semiconductor material estimates the quantity of incident light that falls on it [49]. The lower the reflectivity of a material, the greater is its absorption of visible and UV light [49].…”

A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb2TlInBr6 for Renewable Energy Applications

“…[ 22 ] Rb 2 InAgCl 6 , Na 2 InAgCl 6 , and K 2 InAgCl 6 were analyzed theoretically and Na 2 InAgCl 6 exhibits low bandgap and has proven to be good perovskite among others. [ 23 ] Physical characteristics of A 2 SnI 6 (A = Cs, Rb) were predicted to be favorable for solar cells as determined through ab‐initio calculations. [ 24 ] Vacancy ordered Rb 2 PtI 6 and Cs 2 PtI 6 have been studied for structural and optoelectronic characteristics.…”

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

“…Nevertheless, excess moisture, temperature, and other variables cause Pb-based halide perovskite to lose efficiency, which is its main drawback [ 16 , 17 ]. The other demerit is the toxicity of lead [ [16] , [17] , [18] , [19] , [20] , [21] , [22] ]. Furthermore, halide vacancy migration makes these solids not extremely stable [ [22] , [23] , [24] ].…”

“…The other demerit is the toxicity of lead [ [16] , [17] , [18] , [19] , [20] , [21] , [22] ]. Furthermore, halide vacancy migration makes these solids not extremely stable [ [22] , [23] , [24] ]. Consequently, the focus of the scientific community has shifted to the identification of solids that are safe for the environment, stable at room temperature, and capable of being produced efficiently over an extended period.…”