Work

Initial Evaluation of Mg 3 PBr 3 Perovskite: Stability, Mechanical Sturdiness, and Photovoltaic Possibilities

Year: 2026

Type: article

Abstract: This study employs DFT and SCAPS‐1D device simulations to investigate Mg 3 PBr 3 as a novel lead‐free photovoltaic absorber. The material is selected as a sustainable alternative to conventional Pb‐based halide perovskites due to its earth‐abundant composition and environmental compatibility. Thermodynamic stability is confirmed by a negative formation energy of −2.99 eV/atom, indicating resistance against elemental decomposition. Phonon dispersion calculations reveal the absence of imaginary frequencies, confirming dynamic stability, while elastic constant analysis satisfies the Born stability criteria, demonstrating mechanical robustness suitable for thin‐film device fabrication. Electronic structure analysis shows semiconducting behavior with mixed ionic–covalent bonding characteristics, and moderate effective masses suggest favorable carrier transport. SCAPS‐1D simulations, based on coupled Poisson and continuity equations, are performed for the Al/FTO/CdS/Mg 3 PBr 3 /Au device architecture to evaluate photovoltaic performance. The optimized device yields a PCE of 21.45%, with a J SC of 31.27 mA cm −2 , V OC of 0.82 V, and FF of 82.90%. Compared to Pb‐based perovskites, Mg 3 PBr 3 offers improved environmental safety and material sustainability. However, as the study is fully computational, uncertainties arise from DFT functional limitations, idealized interfaces, and the lack of experimentally validated defect and transport parameters. Overall, Mg 3 PBr 3 is identified as a promising lead‐free photovoltaic absorber for next‐generation solar cells.

Source: Energy Technology

DOI: 10.1002/ente.70722