Investigation of novel all-inorganic perovskites Ba3PX3 (X = F, Cl, Br, I) with efficiency above 29

Md Al Ijajul Islam; Md Ferdous Rahman; Md Monirul Islam; Mustafa K A Mohammed; Ahmad Irfan

doi:10.1039/d4cp04276j

Investigation of novel all-inorganic perovskites Ba₃PX₃ (X = F, Cl, Br, I) with efficiency above 29

Phys Chem Chem Phys. 2025 Jan 2. doi: 10.1039/d4cp04276j. Online ahead of print.

Authors

Md Al Ijajul Islam¹, Md Ferdous Rahman¹, Md Monirul Islam¹, Mustafa K A Mohammed^{2

3}, Ahmad Irfan⁴

Affiliations

¹ Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh. [email protected].
² College of Remote Sensing and Geophysics, Al-Karkh University of Science, Al-Karkh Side, Haifa St. Hamada Palace, Baghdad 10011, Iraq.
³ College of Science, University of Warith Al-Anbiyaa, Karbala 56001, Iraq.
⁴ Department of Chemistry, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia.

PMID: 39744890
DOI: 10.1039/d4cp04276j

Abstract

Lead-free inorganic halide perovskites, specifically Ba₃PX₃ (X = Cl, F, I, Br) have gained attention in green photovoltaics due to their remarkable mechanical, optical, structural, and electronic properties. Using first-principles calculations, we investigated the mechanical, electronic, and optical characteristics of Ba₃PX₃, revealing direct band gaps at the Γ-symmetry point, assessed with the PBE and HSE functionals. The charge distribution analysis shows strong ionic bonding between Ba and halides and covalent bonding between P and halides. The perovskites exhibit desirable optical properties, including high absorption in the visible-UV range, making them ideal for optoelectronic devices. Furthermore, SCAPS-1D simulations on Ba₃PF₃, Ba₃PCl₃, Ba₃PBr₃, and Ba₃PI₃-based solar cells with the SnS₂ ETL layer revealed power conversion efficiencies of 23.15%, 16.13%, 21.63%, and 29.89%, respectively. Consequently, the Ba₃PI₃ compound shows significant potential as an absorber in solar cells based on the SnS₂ ETL layer in the near future.