Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Abstract

Highly efficient, stable perovskite solar cells (PSCs) are investigated using barium (Ba)-based homologous series compound materials such as Ba 3 MBr 3 (M = As, P, Sb, and N) as absorbers due to their exceptional light-absorbing and stability qualities. Despite achieving a power conversion efficiency (PCE) of approximately 25% with lead (Pb)-based perovskites, significant challenges persist due to their absorbing efficacy and environmental instability. Our study employs first-principles calculations (Density Functional Theory; DFT) and SCAPS-1D simulation to unveil the electronic, mechanical, optical, and solar cell characteristics of Ba 3 MBr 3 perovskite compounds. These compounds exhibit unique geometric structures, suitable band structures, charge density distributions, and partial density of states (PDOS), with direct band-gaps ranging from 0.532 to 0.976 eV. Investigation into the photoconversion efficiency (PCE) in solar cell structures utilizing Ba 3 MBr 3 absorbers and SnS 2 electron transport layers (ETL) reveals a peak PCE of ≈29.8% in Ba 3 PBr 3 -absorber heterostructure, with V OC of 0.720 V, J SC of 49.50 mA cm −2 , FF of 83.30%, and quantum efficiency (QE) ≥ 90% in the range of 300−1200 nm of AM1.5G spectra. The combined (DFT and SCAPS-1D) studies provide detailed insights into Ba-based perovskites and the necessary resources for fabricating highefficiency, stable inorganic PSCs for advanced photovoltaic technology.

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

“…Nevertheless, the two materials are good absorbers of light, as seen by their predicted absorption coefficients (reaching 10 6 cm −1 ). These outstanding optical properties were also reported for various perovskite materials [85][86][87][88][89][90]. However, despite having excellent optical properties, realizing these materials in practical application is challenging due to several factors, as discussed in [91][92][93][94][95].…”