AI-assisted optimization of lead-free Rb 2 SiX 6 (X = F, Cl, Br, and I) perovskite solar cells with a 2D buffer layer design using DFT and SCAPS-1D

Shamshad Alam; Md Masum Mia; Tanvir Al Galib; Rihan Akter; Abdullah Marzouq Alharbi; Ahmad Irfan; Aijaz Rasool Chaudhry; Md. Ferdous Rahman

doi:10.1039/d5dt02363g

AI-assisted optimization of lead-free Rb 2 SiX 6 (X = F, Cl, Br, and I) perovskite solar cells with a 2D buffer layer design using DFT and SCAPS-1D

Dalton Transactions 2026

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Authors: Shamshad Alam, Md Masum Mia, Tanvir Al Galib, Rihan Akter, Abdullah Marzouq Alharbi, Ahmad Irfan, Aijaz Rasool Chaudhry, Md. Ferdous Rahman

DOI: 10.1039/d5dt02363g

Cited by: 5

References: 59

Abstract

This study assesses eco-friendly Rb 2 SiX 6 (X = F, Cl, Br, I) double halide perovskites as solar absorbers using an integrated approach combining DFT, SCAPS-1D device simulation, and machine learning for reliable performance evaluation.

Fields of Study & Subjects

Perovskite Materials and Applications Machine Learning in Materials Science TiO2 Photocatalysis and Solar Cells

Publication details

Journal / source: Dalton Transactions
Publisher: Royal Society of Chemistry (RSC)
Volume: 55
Issue: 7
Pages: 2978–3001
Publication date: 1 January 2026
Language: EN

References 59