Simulation and optimization studies on CsPbI3 based inorganic perovskite solar cells

SCAPS 1-D was used for the simulation of lead-free environmentally benign methylammonium tin-iodide (CH3NH3SnI3) based solar cell. Indium sulphide (In2S3) was utilized as the electron transport layer (ETL) for its high carrier mobility and optimized band structure, unlike traditional titanium oxide (TiO2) ETL. Traditional expensive spiro-OMeTAD (C81H68N4O8) and cheaper cuprous thiocyanate (CuSCN) were utilized alternatively as hole transport layer (HTL) to observe the effect of different HTL on cell performance. We investigated the trend in electrical measurements by altering parameters such as thickness, defect density, valence band (VB) effective density of state and bandgap of the absorber layer, interfacial trap densities and defect density of ETL. At optimum condition, the device revealed the highest efficiency of 18.45% for CuSCN (HTL) and 19.32% for spiro-OMeTAD (HTL) configuration. The effect of working temperature, the wavelength of light and band-to-band radiative recombination rate was also observed for both configurations. All these simulation results will help to fabricate eco-friendly high-efficiency perovskite solar cell by replacing the commonly used toxic lead-based perovskite.

Effect of Different Device Parameters on Tin Based Perovskite Solar Cell Coupled with In2S3 Electron Transport Layer and CuSCN and Spiro-OMeTAD Alternative Hole Transport Layers for High Efficiency Performance

Numerical simulation of a new heterostructure CIGS/GaSe solar cell system using SCAPS-1D software

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

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

SCAPS 1-D was used for the simulation of lead-free environmentally benign methylammonium tin-iodide (CH3NH3SnI3) based solar cell. Indium sulfide (In2S3) was utilized as the electron transport laye...

Effect of different device parameters on tin-based perovskite solar cell coupled with In2S3 electron transport layer and CuSCN and Spiro-OMeTAD alternative hole transport layers for high-efficiency performance

https://iopscience.iop.org/article/10.1088/2631-8695/abade6/pdf

Numerical simulation of CIGS, CISSe and CZTS-based solar cells with In2S3 as buffer layer and Au as back contact using SCAPS 1D

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.

Ali Ashraf

Papers

Effect of Different Device Parameters on Tin Based Perovskite Solar Cell Coupled with In2S3 Electron Transport Layer and CuSCN and Spiro-OMeTAD Alternative Hole Transport Layers for High Efficiency Performance

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

Effect of different device parameters on tin-based perovskite solar cell coupled with In2S3 electron transport layer and CuSCN and Spiro-OMeTAD alternative hole transport layers for high-efficiency performance

Numerical simulation of CIGS, CISSe and CZTS-based solar cells with In2S3 as buffer layer and Au as back contact using SCAPS 1D

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