articleAdvanced Electronic MaterialsMar 5, 2024GOLD OA

An In‐Depth Investigation of the Combined Optoelectronic and Photovoltaic Properties of Lead‐Free Cs 2 AgBiBr 6 Double Perovskite Solar Cells Using DFT and SCAPS‐1D Frameworks

MSMd. Shihab UddinMKM. Khalid HossainMBMd Borhan UddinGFGazi Farhan Ishraque TokiMOMohamed Ouladsmane

Islamic University · Kyushu University · +8 more institutions

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Abstract

Abstract In the backdrop of today's environmental priorities, where toxicity and stability hinder lead‐based perovskite solar cell (PSC) progress, the emergence of lead‐free alternatives like Cs 2 AgBiBr 6 perovskites has gained significance. This study revolves around the comprehensive evaluation of Cs 2 AgBiBr 6 as a potential photovoltaic (PV) material, using density functional theory (DFT) calculations with CASTEP. Revealing a vital bandgap of 1.654 eV and emphasizing the contributions of Ag‐4 d and Br‐4 p orbitals, this analysis also underscores Ag atoms' dominance in charge distribution. Optically, Cs 2 AgBiBr 6 exhibits UV absorption peaks around 15 eV, intensifying with photon energy up to 3.75 eV,…

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Topics & keywords

Topics
Keywords
  • Band gap
  • Materials science
  • Photovoltaic system
  • Density functional theory
  • Perovskite (structure)
  • Optoelectronics
  • Perovskite solar cell
  • Nanotechnology
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