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

Abstract

Cs 3 Bi 2 I 9 as a solar absorber material is a strong contender for lead-free perovskite solar cells (PSCs). The presence of bismuth (Bi) in Cs 3 Bi 2 I 9 leads to the origin of interesting optoelectronic properties along with a suitable optical band gap and high absorption coefficient. However, further analysis of the crystal structure, optical, and electronic properties of this material is required for efficient photovoltaic (PV) applications. The potential of Cs 3 Bi 2 I 9 perovskite as an absorber layer for solar cells (SCs) was first analyzed by performing density functional theory (DFT) calculations to observe its structural, optical, and electronic properties. Band structure reveals an indirect band gap (2.42 eV), and density of states (DOS) data show good conductivity primarily contributed by the 5p and 6s orbital electrons of I and Bi atoms. Strong electronic charge buildup is seen in the electronic charge density map surrounding the I atom, as well as the covalent bonds between the I and Bi atoms. The frequency-dependent dielectric function and absorption calculations reveal that Cs 3 Bi 2 I 9 might be a potential material in optoelectronic and photovoltaic systems. We also performed numerical simulations using the one-dimensional solar cell capacitance simulator (SCAPS-1D) for 49 different PSC configurations with Cs 3 Bi 2 I 9 absorber, electron transport layers (ETLs) comprising WS 2 , indium−gallium−zinc oxide (IGZO), SnO 2 , ZnO, C 60 , TiO 2 , and phenyl-C61-butyric acid methyl ester (PCBM), and hole transport layers (HTLs) like Cu 2 O, CuSCN, NiO, poly(3-hexylthiophene) (P3HT), poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), Spiro-MeOTAD, and CuI. Simulation results reveal that the Cu 2 O HTL exhibited the best power conversion efficiency (PCE) for all of the ETLs. Of the 49 configurations, the six best configurations with the Cu 2 O HTL and different ETLs were analyzed to study the effect of absorber and ETL thickness, series and shunt resistances, operating temperature, capacitance, Mott−Schottky, generation, and recombination rate on the PV performance. Current−voltage (J−V) characteristics and quantum efficiency (QE) were computed for all of these configurations to understand the impact of the absorber, ETL, and HTL on the PV parameters. This comprehensive simulation study will assist researchers in the fabrication of cheap and efficient PSCs without lead and open new horizons in the field of solar technology.

Design Insights into La2NiMnO6-Based Perovskite Solar Cells Employing Different Charge Transport Layers: DFT and SCAPS-1D Frameworks

“…The highly conductive ITO layer produces a minimum contribution to R S , whereas a nonohmic contact in a PSC displays a strong R S . , The resistance at the junction of semiconductors and metal contacts largely contributes to the R S in an SC. FF is significantly reduced when the R S is increased, and the PCE also decreases due to the larger power loss . As a result, FF and PCE decrease significantly with the increase in R S as is evident from the simulation results also.…”

“…FF is significantly reduced when the R S is increased, and the PCE also decreases due to the larger power loss. 85 As a result, FF and PCE decrease significantly with the increase in R S as is evident from the simulation results also.…”

Design Principles of a Novel Triple Perovskite Absorber for Efficiency Enhancement: An Optimization Study

“…According to this work, the ideal value for R S of the PSC devices is 0 Ω cm 2 , which is parallel to the previous study. 38 4.6. Influence of ETL and HTL Thicknesses on Overall Outputs.…”

Perovskite Solar Cells with Dual Light Absorber Layers for Performance Efficiency Exceeding 30%

“…The study involves a comparison between the photovoltaic performances of three device configurations using the software, SCAPS-1D. − The device configurations are presented in Figure (a-c), respectively, Dev 1: ITO/ZnO/Cs 2 BiAgI 6 /Spiro-OMeTAD/Au; Dev 2: ITO/ZnO/CIGS/Spiro-OMeTAD/Au; and Dev 3: ITO/ZnO/Cs 2 BiAgI 6 /CIGS/Spiro-OMeTAD/Au The numerical simulator of SCAPS-1D solves the differential equations, namely, the Poisson equation of electron/hole and the continuity equations for extracting the photovoltaic performance parameters of the devices. The proposed configurations are illuminated under the AM1.5 G solar spectrum, which is accompanied by a light power density of 1000 mW/m 2 .…”