TY - JOUR
T1 - Kinetic Monte Carlo Simulation of Perovskite Solar Cells to Probe Film Coverage and Thickness
AU - Bahrami, Behzad
AU - Mabrouk, Sally
AU - Gurung, Ashim
AU - Reza, Khan Mamun
AU - Elbohy, Hytham
AU - Pathak, Rajesh
AU - Saianand, Gopalan
AU - Adhikari, Nirmal
AU - Dubey, Ashish
AU - Rahman, Sheikh Ifatur
AU - Qiao, Quinn
N1 - Funding Information:
B.B. and S.M. contributed equally to this work. This work was supported by NSF MRI (1428992), NASA EPSCoR (NNX15AM83A), USA—Egypt Science and Technology (S&T) Joint Fund, SDBoR R&D Program, and EDA University Center Program (ED18DEN3030025). This work was derived from the Subject Data supported in whole or part by NAS and USAID, and any opinions, findings, conclusions, or recommendations expressed in this article were those of the authors alone and do not necessarily reflect the views of USAID or NAS. The authors would like to thank Dr. Brian Moore for assisting them with high‐performance computing facility at South Dakota State University. This article was amended on March 5, 2021, after initial online publication, to include the equal contribution statement for the authors B.B. and S.M.
Funding Information:
B.B. and S.M. contributed equally to this work. This work was supported by NSF MRI (1428992), NASA EPSCoR (NNX15AM83A), USA—Egypt Science and Technology (S&T) Joint Fund, SDBoR R&D Program, and EDA University Center Program (ED18DEN3030025). This work was derived from the Subject Data supported in whole or part by NAS and USAID, and any opinions, findings, conclusions, or recommendations expressed in this article were those of the authors alone and do not necessarily reflect the views of USAID or NAS. The authors would like to thank Dr. Brian Moore for assisting them with high-performance computing facility at South Dakota State University. This article was amended on March 5, 2021, after initial online publication, to include the equal contribution statement for the authors B.B. and S.M.
Publisher Copyright:
© 2021 The Authors. Advanced Energy and Sustainability Research published by Wiley-VCH GmbH.
PY - 2021/3
Y1 - 2021/3
N2 - Perovskite solar cells (PSCs) have received considerable attention in recent years due to their low processing cost and high-power conversion efficiency. However, the mechanisms of PSCs are not fully understood. A model based on a probabilistic and statistical approach needs to be developed to simulate, optimize, and predict the photovoltaic (PV) performance of PSC. Herein, the 3D model based on the kinetic Monte Carlo (KMC) approach is developed to simulate 3D morphology of perovskite-based solar cells and predict their PV performances and charge dynamics. The developed 3D model incorporates the temporal and physical behavior of perovskites, such as charge generation, transport, and recombination. The KMC simulation results show that pin holes-free perovskite films with a homogenous 400 nm thick perovskite capping layer achieve the highest power conversion efficiency of 20.85%. However, the shortest apparent charge transport time (τt) and the longest apparent charge carrier recombination lifetime (τr) are found for the champion device. PV performance from the fabricated device is used to validate this simulation model. This model can provide a significant conceptual advance in identifying bottlenecks and guiding novel device designs to further improve the performance of perovskite PVs.
AB - Perovskite solar cells (PSCs) have received considerable attention in recent years due to their low processing cost and high-power conversion efficiency. However, the mechanisms of PSCs are not fully understood. A model based on a probabilistic and statistical approach needs to be developed to simulate, optimize, and predict the photovoltaic (PV) performance of PSC. Herein, the 3D model based on the kinetic Monte Carlo (KMC) approach is developed to simulate 3D morphology of perovskite-based solar cells and predict their PV performances and charge dynamics. The developed 3D model incorporates the temporal and physical behavior of perovskites, such as charge generation, transport, and recombination. The KMC simulation results show that pin holes-free perovskite films with a homogenous 400 nm thick perovskite capping layer achieve the highest power conversion efficiency of 20.85%. However, the shortest apparent charge transport time (τt) and the longest apparent charge carrier recombination lifetime (τr) are found for the champion device. PV performance from the fabricated device is used to validate this simulation model. This model can provide a significant conceptual advance in identifying bottlenecks and guiding novel device designs to further improve the performance of perovskite PVs.
KW - capping layer coverage
KW - capping layer thickness
KW - full perovskite solar cell operation
KW - kinetic Monte Carlo simulation
KW - perovskite solar cells
UR - http://www.scopus.com/inward/record.url?scp=85106353005&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85106353005&partnerID=8YFLogxK
U2 - 10.1002/aesr.202000068
DO - 10.1002/aesr.202000068
M3 - Article
AN - SCOPUS:85106353005
SN - 2699-9412
VL - 2
JO - Advanced Energy and Sustainability Research
JF - Advanced Energy and Sustainability Research
IS - 3
M1 - 2000068
ER -