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Computational Study to Explore the Role of WS2-ETL and CuI-HTL in the Optimized Performance of Perovskite Solar Cell
Research Article | Published: 09 September 2025
ICCK Transactions on Advanced Functional Materials and Processing Volume 1, Issue 2, 2025: 47-57
Volume 1, Issue 2, ICCK Transactions on Advanced Functional Materials and Processing
Volume 1, Issue 2, 2025
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ICCK Transactions on Advanced Functional Materials and Processing, Volume 1, Issue 2, 2025: 47-57

Open Access | Research Article | 09 September 2025
Computational Study to Explore the Role of WS2-ETL and CuI-HTL in the Optimized Performance of Perovskite Solar Cell
by
Nargis Bibi Nargis Bibi 1
Irfan Qasim Irfan Qasim 2
Natasha Seemab Natasha Seemab 3
Bilal Mushtaq Bilal Mushtaq 4 *
1 Department of Physics (FEAS), Riphah International University, Islamabad 44000, Pakistan
2 Department of Physics, Rawalpindi Women University, Rawalpindi, Pakistan
3 Department of Mathematics, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand
4 Electrical and Electronic Engineering Department, Beaconhouse International College, Islamabad 44000, Pakistan
* Corresponding Author: Bilal Mushtaq, [email protected]
DOI: 10.62762/TAFMP.2025.859391
Received: 20 February 2025, Accepted: 07 April 2025, Published: 09 September 2025  
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Abstract
This study aims to computationally investigate the role of WS2 as an electron transport layer (ETL) and CuI as a hole transport layer (HTL) in optimizing the performance of perovskite solar cells (PSCs). The novelty lies in systematic optimization of band gaps, layer thicknesses, and temperatures to achieve enhanced performance metrics, utilizing the unique properties of WS2 and CuI, which are less explored compared to conventional materials like TiO_2 and Spiro-OMeTAD. The optimized PSC configuration achieves a power conversion efficiency (PCE) of 20.71% with a fill factor (FF) of 71.80%, an open-circuit voltage (Voc) of 0.8469 V, and short-circuit current density (Jsc) of 34.06894 mA/cm^2 under standard conditions.
Graphical Abstract
Computational Study to Explore the Role of WS2-ETL and CuI-HTL in the Optimized Performance of Perovskite Solar Cell
Keywords
perovskite solar cells (PSCs)
electron transport layer (ETL)
hole transport layer (HTL)
WS2 (tungsten disulfide)
power conversion efficiency (PCE)
band gap optimization
Data Availability Statement
Data will be made available on request.
Funding
This work was supported without any funding.
Conflicts of Interest
The authors declare no conflicts of interest.
Ethical Approval and Consent to Participate
Not applicable.
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Cite This Article
APA Style
Bibi, N., Qasim, I., Seemab, N., & Mushtaq, B. (2025). Computational Study to Explore the Role of W S2-ETL and CuI-HTL in the Optimized Performance of Perovskite Solar Cell. ICCK Transactions on Advanced Functional Materials and Processing, 1(2), 47–57. https://doi.org/10.62762/TAFMP.2025.859391
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CC BY Copyright © 2025 by the Author(s). Published by Institute of Central Computation and Knowledge. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/), which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.
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