Design and Simulation of Cs₂BiAgI₆ Double Perovskite Solar Cells with Different Electron Transport Layers for Efficiency Enhancement

Abstract

Lead-free Cs2BiAgI6 has garnered a lot of research interest recently due to its suitability as a potential absorber layer in the solar cell (SC) architecture owing to its low cost, good stability, and high efficiency. The main highlight of this research work includes the photovoltaic (PV) performance enhancement of Cs2BiAgI6 double perovskite solar cells (PSCs) by optimizing the optoelectronic parameters of the absorber, electron transport layer (ETL), hole transport layer (HTL), and various interface layers. Solar Cell Capacitance Simulator One dimension (SCAPS-1D) numerical simulation was used to optimize the performance of Cs2BiAgI6 absorber-based SCs consisting of copper barium thiostannate (CBTS) as the HTL and TiO2, PCBM, ZnO, IGZO, SnO2, and WS2 as ETLs. The role of the non-lead cesium-based halide perovskite absorber layer in the improvement of the SC performance was systematically investigated through a variation in the thickness, doping density, and defect density of the absorber layer, ETL, and HTL. The performance of the investigated device architectures is largely dependent on the thickness of the absorber layer, acceptor density, defect density, and the combination of different ETLs and HTLs. We found that TiO2, PCBM, ZnO, IGZO, SnO2, and WS2 ETL-based optimized devices recorded a power conversion efficiency (PCE) of 23.14, 23.71, 23.69, 22.97, 23.61, and 21.72%, respectively. Furthermore, the effect of series and shunt resistances, temperature, capacitance, and Mott–Schottky for the six optimized devices was estimated along with the computation of the corresponding generation and recombination rates, current density–voltage (J–V), and quantum efficiency (QE) characteristics. The PV parameters obtained from this comprehensive analysis are finally compared with the earlier published theoretical and experimental reports on Cs2BiAgI6 absorber-based SCs.

Photovoltaic Performance Investigation of Cs3Bi2I9-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

“…It was evident that from 275 to 475 K, the bandgap of the absorber is not substantially affected by the rising temperature, which reflects a similarity with the performance in the previous literature. 88,89 The FF of the studied specifications decreased with the increase of temperature except for the ITO/IGZO/ Cs 3 Bi 2 I 9 /Cu 2 O/Au PSC, which tends to decrease from 300 K and at 350 K again tends to increase as well. When it comes to PCE, however, the increase in temperature tends to have an adverse effect with declining PCE for all of the devices.…”

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr3 Perovskite Solar Cells

“…ETL and HTL both play critical roles in the PSCs’ capability and reliability. TiO 2 , SnO 2 , and Nb 2 O 5 are just a few of the materials that have been selected as the ETL in the PSCs. , Other examples of inorganic and organic materials that have been used as the ETL in PSCs over time include Al 2 O 3 , PCBM, C 60 , WOx, ZnO, I 2 O 3 , BaTiO 3 , and PbTiO 3 . , Polymeric HTLs and inorganic or organic small molecules can be categorized into several groups depending on their chemical composition, according to established categorization methods . Among these types of HTLs, CuSbS 2 , NiO, P3HT, Cu 2 O, CuSCN, PEDOT: PSS, CuI, CuO, NiO, and SpiroMeOTAD are commonly used in several studies. − , …”

“…22 Among these types of HTLs, CuSbS 2 , NiO, P3HT, Cu 2 O, CuSCN, PEDOT: PSS, CuI, CuO, NiO, and SpiroMeOTAD are commonly used in several studies. [18][19][20]22 Examining a material's physical characteristics can assist us in comprehending the condition of a material system and reveal potential applications for a substance. 23−28 For the analysis of the optical and electronic contribution of various elements in a perovskite solar absorber material, various optical and electronic properties such as band gap and band structure, density of states (DOS), and charge density distribution are essential to explore.…”

A comprehensive study of the optimization and comparison of cesium halide perovskite solar cells using ZnO and Cu2FeSnS4 as charge transport layers

“…Some commonly used ETLs for PSCs include TiO 2 , SnO 2 , ZnO, and PCBM, while commonly used HTLs include spiro-OMeTAD, PTAA, and PEDOT:PSS. 32–35 These materials have been extensively studied and optimized due to their compatibility with perovskite materials, high conductivity, and efficient charge transport. However, the choice of the ETL and HTL depends on the specific application and device architecture.…”