Issue 6, 2024

Self-energy correction and numerical simulation for efficient lead-free double perovskite solar cells

Abstract

Inorganic double perovskites have garnered significant attention due to their desirable characteristics, such as low-toxicity, stability and long charge-carrier lifetimes. However, most double perovskites, especially Cs2AgBiBr6, have wide bandgaps, which limits power conversion efficiencies. In this work, through the first principles method corrected by self-energy, we investigate the mechanical, electric and optical properties of Cs2B′B′′Br6 (B′ = Ag, Au, Cu; B′′ = Bi, Al, Sb, In). Based on performance screening, three kinds of materials with good toughness, high carrier mobility and wide visible-light absorption (around 105 cm−1) are obtained, which are compared with Cs2AgBiBr6. Meanwhile, we use a SACPS-1D simulation to design lead-free double perovskites with excellent properties suitable for photovoltaic solar cell devices, which are made into a planar perovskite heterojunction. Ultimately, the optimal structure is determined to be FTO/WS2/Cs2CuBiBr6/spiro-OMeTAD/Ag, which achieves a power conversion efficiency of 14.08%, surpassing the conventional structure efficiency of 6.1%. It provides valuable guidance for the structure design of a lead-free double perovskite device and offers new insights into the development of optoelectronic devices for solar energy utilization.

Graphical abstract: Self-energy correction and numerical simulation for efficient lead-free double perovskite solar cells

Supplementary files

Article information

Article type
Paper
Submitted
30 Jul 2023
Accepted
17 Nov 2023
First published
27 Nov 2023

Phys. Chem. Chem. Phys., 2024,26, 5253-5261

Self-energy correction and numerical simulation for efficient lead-free double perovskite solar cells

R. Yao, S. Ji, T. Zhou, C. Quan, W. Liu and X. Li, Phys. Chem. Chem. Phys., 2024, 26, 5253 DOI: 10.1039/D3CP03639A

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