CsPbI3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density functional theory (DFT) study using the Cambridge Serial Total Energy Package (CASTEP) code for the cubic CsPbI3 absorber to compare and evaluate its structural, electronic, and optical properties. The calculated electronic band gap (Eg) using the GGA-PBE approach of CASTEP was 1.483 eV for this CsPbI3 absorber. Moreover, the computed density of states (DOS) exhibited the dominant contribution from the Pb-5d orbital, and most charges also accumulated for the Pb atom as seen from the electronic charge density map. Fermi surface calculation showed multiband character, and optical properties were computed to investigate the optical response of CsPbI3. Furthermore, we used IGZO, SnO2, WS2, CeO2, PCBM, TiO2, ZnO, and C60 as the electron transport layers (ETLs) and Cu2O, CuSCN, CuSbS2, Spiro-MeOTAD, V2O5, CBTS, CFTS, P3HT, PEDOT:PSS, NiO, CuO, and CuI as the hole transport layers (HTLs) to identify the best HTL/CsPbI3/ETL combinations using the SCAPS-1D solar cell simulation software. Among 96 device structures, the best-optimized device structure, ITO/TiO2/CsPbI3/CBTS/Au, was identified, which exhibited an efficiency of 17.9%. The effect of the absorber and ETL thickness, series resistance, shunt resistance, and operating temperature was also evaluated for the six best devices along with their corresponding generation rate, recombination rate, capacitance–voltage, current density–voltage, and quantum efficiency characteristics. The obtained results from SCAPS-1D were also compared with wxAMPS simulation results.

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Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI3-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

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. 

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Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs<sub>2</sub>BiAgI<sub>6</sub>-based perovskite solar cells with different charge transport layers

Properties, Performance and Multidimensional Applications of Stable Lead-Free Cs2AgBiBr6 Double Perovskite

In this study, we investigated the potential of CsPbI3 as an absorber material for use in perovskite solar cells (PSCs). To optimize the device, we used TiO2 as the electron...

Numerical simulation and optimization of CsPbI3-based perovskite solar cell to enhance the power conversion efficiency

A theoretical exploration of lead-free double perovskite La2NiMnO6 based solar cell via SCAPS-1D

We carried out simulative investigations on a non-toxic, lead-free perovskite solar cell (PSC), where Cs2AgBiBr6, P3HT, ZnO nanorod, and C were utilized as the absorber layer, hole transport layer, electron transport layer, and back contact, respectively. At 600 nm optimum absorber thickness, the device achieved a maximum power conversion efficiency of 4.48%. The PSC operated optimally when the electron affinities were set at 3.3 eV and 4.6 eV for P3HT and ZnO nanorod, respectively. Moreover, the hole mobility and acceptor concentration of P3HT should be weighed during the choosing of appropriate doping additives and doping levels. Besides, the optimum back contact work function and absorber defect density were found to be 5.2 eV and 1015 cm−3, respectively. We also observed the effect of radiative recombination rates and different charge transport layers on the device's performance. Overall, this study's simulation results will provide insightful guidance towards fabricating an environmentally benign PSC.

Numerical simulation of Cs2AgBiBr6-based perovskite solar cell with ZnO nanorod and P3HT as the charge transport layers

Perovskite material with their high efficiency, exponentially lower cost, environmental benignity and high manufacturability forefronts the possible solution in the photovoltaic industry in availing endless, affordable clean energy via solution processable solar cells. In this paper, we have carried out investigation into a non-toxic and inorganic solar cell device with substrate cell structure of soda-lime glass (SLG)/ FTO/ ZnO-NR/ Cs2AgBiBr6/ CuI/ copper (Cu). The computational platform used in this dissertation to establish a link between characteristic of this cell and material parameters is solar cell capacitance simulator SCAPS 1D. We looked into the effect of absorber layer thickness, defect density of the absorber layer, acceptor density of the HTL, trap assisted recombination and band-to-band radiative recombination on key solar cell parameters like PCE, Voc, Jsc, J0 and FF. Similarly, we have also investigated the optimum temperature, wavelength of light spectrum by varying them within a carefully predetermined range and observing the trends of the essential parameters. At optimum absorber layer thickness of 400 nm, maximum PCE of 5.44% (Voc of 0.8619V, Jsc of 10.36314 mA/cm2, and FF of 60.91%) is reported in this work. Overall, the encouraging simulation results achieved in this dissertation will provide insightful guidance in replacing commonly used cancerous Pb-based perovskite with eco-friendly, highly efficient inorganic perovskite solar cell.

Rahat Mollick

Papers

Numerical simulation of Cs2AgBiBr6-based perovskite solar cell with ZnO nanorod and P3HT as the charge transport layers

Numerical Simulation of Cs2AgBiBr6-based Perovskite Solar Cell with ZnO-NR as Electron Transport Layer and CuI as Hole Transport Layer