Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers

TL;DR

This paper combines DFT, SCAPS-1D, and wxAMPS simulations to optimize Cs2BiAgI6-based perovskite solar cells, identifying efficient configurations and the best charge transport layers for improved power conversion efficiency.

Contribution

It introduces a comprehensive multi-framework approach for designing and optimizing lead-free Cs2BiAgI6 perovskite solar cells with various charge transport layers.

Findings

Identified eight most efficient solar cell structures from ninety-six configurations.

CBTS as the best HTL for Cs2BiAgI6 with all tested ETLs.

Achieved maximum PCE of approximately 21.59% with optimized layers.

Abstract

In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 double perovskite-based solar cells. The first-principle calculation is employed to investigate the structural stability, optical responses, and electronic contribution of the constituent elements in Cs2BiAgI6 absorber material, where SCAPS-1D and wxAMPS simulators are used to scrutinize different configurations of Cs2BiAgI6 solar cells. Here, PCBM, ZnO, TiO2, C60, IGZO, SnO2, WS2, and CeO2 are used as ETL, and Cu2O, CuSCN, CuSbS2, NiO, P3HT, PEDOT: PSS, Spiro-MeOTAD, CuI, CuO, V2O5, CBTS, CFTS are used as HTL, and Au is used as a back contact. About ninety-six combinations of Cs2BiAgI6-based solar cell structures are investigated, in which eight sets of solar cell structures are identified as the most efficient structures. Besides, holistic investigation on the effect of different factors such as the thickness of different layers, series and shunt resistances, temperature, capacitance, Mott-Schottky and generation-recombination rates, and J-V (current-voltage density) and QE (quantum efficiency) characteristics is performed. The results show CBTS as the best HTL for Cs2BiAgI6 with all eight ETLs used in this work, resulting in a power conversion efficiency (PCE) of 19.99%, 21.55%, 21.59%, 17.47%, 20.42%, 21.52%, 14.44%, 21.43% with PCBM, TiO2, ZnO, C60, IGZO, SnO2, CeO2, WS2, respectively. The proposed strategy may pave the way for further design optimization of lead-free double perovskite solar cells.