Journal of Engineering in Industrial Research

h-index: 18     i10-index: 25

Impact of Organic/Hole Transport Layer in Efficiency ‎Optimization of SnO₂/CH3NH₃PbI₃/Org/HTL ‎Perovskite Solar Cell: A Simulation Study

Document Type : Original Research Article

Authors

Avishek Roy 1
Mostefa Benhaliliba 2
Asma Rahimi 3

1 Department of Electronics, Vidyasagar College, 39 Sankar Ghosh Lane, Kolkata-700006, India

2 Film Device Fabrication-Characterization and Application FDFCA Research Group USTOMB, 31130, Oran, Algeria

3 Department of Chemical Engineering, Faculty of Engineering, University of Kurdistan, Sanandaj, 66177, Iran

https://doi.org/10.48309/jeires.2025.499899.1151
Abstract
In solar energy applications, CH3NH3PbI3 has offered a breakthrough in perovskite solar cell (PSC) research with different hole transport layers (HTL) and electron transport layers (ETL). This investigation studies CH3NH3PbI3 PSC with SnO2 as ETL and CuSCN or CuI as HTL. P3HT and MEHPPV as an organic layer (Org) are inserted between CH3NH3PbI3 and HTL. A simulation study is carried out on four combinations of SnO2/CH3NH3PbI3/Org/HTL/Au PSCs using SCAPS-1D. The current-voltage characteristics and energy bandgap of all the PSCs are discussed. The SnO2/CH3NH3PbI3/P3HT/CuSCN/Au is the best PSC with Voc of 1.159 V, Jsc of 25.359 mA/cm2, fill factor of 76.99% and a promising higher efficiency of 22.63% than others. The photovoltaic parameters of SnO2/CH3NH3PbI3/Org/HTL/Au are analyzed by varying the temperature, the thickness of the organic layers, and the bandgap of both the organic and inorganic HTLs to optimize the efficiency. Capacitance-voltage (C-V) plots are generated at various frequencies for all the proposed PSCs. The simulation results present a promising approach for the future design of highly efficient and stable PSCs.

Keywords

Perovskite solar cells
CuSCN and ‎CuI
Hole transport layer
Bandgap of ‎HTL
P3HT and MEHPPV
SCAPS-1D

Subjects

OPEN ACCESS

©2025 The author(s). This article is licensed under a Creative Commons Attribution 4.0 International License, 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit: http://creativecommons.org/licenses/by/4.0/

  1. M.K. Hossain, G.I. Toki, A. Kuddus, M.H. Rubel, M. Hossain, H. Bencherif, M.F. Rahman, M.R. Islam, M. Mushtaq, An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells, Scientific Reports, 2023, 13, 2521. [Crossref], [Google Scholar], [Publisher]
  2. [2]. Y. Gan, X. Bi, Y. Liu, B. Qin, Q. Li, Q. Jiang, P. Mo, Numerical investigation energy conversion performance of tin-based perovskite solar cells using cell capacitance simulator, Energies, 2020, 13, 5907. [Crossref], [Google Scholar], [Publisher]
  3. [3]. E. Karimi, S. Ghorashi, Investigation of the influence of different hole-transporting materials on the performance of perovskite solar cells, Optik, 2017, 130, 650-658. [Crossref], [Google Scholar], [Publisher]
  4. [4]. S.N. Habisreutinger, N.K. Noel, H.J. Snaith, Hysteresis index: A figure without merit for quantifying hysteresis in perovskite solar cells, ACS Energy Letters, 2018, 3, 2472-2476. [Crossref], [Google Scholar], [Publisher]
  5. [5]. A. Kojima, K. Teshima, Y. Shirai, T. Miyasaka, Organometal halide perovskites as visible-light sensitizers for photovoltaic cells, Journal of the American Chemical Society, 2009, 131, 6050-6051. [Crossref], [Google Scholar], [Publisher]
  6. [6]. B. Náfrádi, G. Náfrádi, L. Forró, E. Horváth, Methylammonium lead iodide for efficient X-ray energy conversion, The Journal of Physical Chemistry C, 2015, 119, 25204-25208. [Crossref], [Google Scholar], [Publisher]
  7. [7]. S. Yakunin, D.N. Dirin, Y. Shynkarenko, V. Morad, I. Cherniukh, O. Nazarenko, D. Kreil, T. Nauser, M.V. Kovalenko, Detection of gamma photons using solution-grown single crystals of hybrid lead halide perovskites, Nature Photonics, 2016, 10, 585-589. [Crossref], [Google Scholar], [Publisher]
  8. [8]. M. Birowosuto, D. Cortecchia, W. Drozdowski, K. Brylew, W. Lachmanski, A. Bruno, C. Soci, X-ray scintillation in lead halide perovskite crystals, Scientific Reports, 2016, 6, 37254. [Crossref], [Google Scholar], [Publisher]
  9. [9]. B. Náfrádi, P. Szirmai, M. Spina, H. Lee, O. Yazyev, A. Arakcheeva, D. Chernyshov, M. Gibert, L. Forró, E. Horváth, Optically switched magnetism in photovoltaic perovskite CH3NH3 (Mn: Pb) I3, Nature Communications, 2016, 7, 13406. [Crossref], [Google Scholar], [Publisher]
  10. [10]. M.I. Saidaminov, A.L. Abdelhady, B. Murali, E. Alarousu, V.M. Burlakov, W. Peng, I. Dursun, L. Wang, Y. He, G. Maculan, High-quality bulk hybrid perovskite single crystals within minutes by inverse temperature crystallization, Nature Communications, 2015, 6, 7586. [Crossref], [Google Scholar], [Publisher]
  11. [11]. N. Yaacobi‐Gross, N.D. Treat, P. Pattanasattayavong, H. Faber, A.K. Perumal, N. Stingelin, D.D. Bradley, P.N. Stavrinou, M. Heeney, T.D. Anthopoulos, High‐efficiency organic photovoltaic cells based on the solution‐processable hole transporting interlayer copper thiocyanate (CuSCN) as a replacement for PEDOT: PSS, Advanced Energy Materials, 2015, 5, 1401529. [Crossref], [Google Scholar], [Publisher]
  12. [12]. G. Murugadoss, R. Thangamuthu, S.M.S. Kumar, Fabrication of CH3NH3PbI3 perovskite-based solar cells: Developing various new solvents for CuSCN hole transport material, Solar Energy Materials and Solar Cells, 2017, 164, 56-62. [Crossref], [Google Scholar], [Publisher]
  13. [13]. P. Pattanasattayavong, G.O.N. Ndjawa, K. Zhao, K.W. Chou, N. Yaacobi-Gross, B.C. O'Regan, A. Amassian, T.D. Anthopoulos, Electric field-induced hole transport in copper (I) thiocyanate (CuSCN) thin-films processed from solution at room temperature, Chemical Communications, 2013, 49, 4154-4156. [Crossref], [Google Scholar], [Publisher]
  14. [14]. P. Pattanasattayavong, N. Yaacobi‐Gross, K. Zhao, G.O.N. Ndjawa, J. Li, F. Yan, B.C. O'Regan, A. Amassian, T.D. Anthopoulos, Hole‐transporting transistors and circuits based on the transparent inorganic semiconductor copper (I) thiocyanate (CuSCN) processed from solution at room temperature, Advanced Materials, 2013, 25, 1504-1509. [Crossref], [Google Scholar], [Publisher]
  15. [15]. K. Nithya, K. Sudheer, Device modelling of non-fullerene organic solar cell with inorganic CuI hole transport layer using SCAPS 1-D, Optik, 2020, 217, 164790. [Crossref], [Google Scholar], [Publisher]
  16. [16]. K. Ramachandran, C. Jeganathan, G.P. Kalaignan, S. Karuppuchamy, Nanostructured bilayer CuSCN@ CuI thin films as efficient inorganic hole transport material for inverted perovskite solar cells, Ceramics International, 2021, 47, 17883-17894. [Crossref], [Google Scholar], [Publisher]
  17. [17]. B. Zhang, Z. Genene, J. Wang, D. Wang, C. Zhao, J. Pan, D. Liu, W. Sun, J. Zhu, E. Wang, Facile Synthesis of Organic–Inorganic Hybrid Heterojunctions of Glycolated Conjugated Polymer‐TiO2− X for Efficient Photocatalytic Hydrogen Evolution, Small, 2024, 20, 2402649. [Crossref], [Google Scholar], [Publisher]
  18. [18]. M. Ltayef, M.M. Almoneef, W. Taouali, M. Mbarek, K. Alimi, Conception and theoretical study of a new copolymer based on MEH-PPV and P3HT: enhancement of the optoelectronic properties for organic photovoltaic cells, Polymers, 2022, 14, 513. [Crossref], [Google Scholar], [Publisher]
  19. [19]. S. Kumar, J. Kumar, S.N. Sharma, S. Srivastava, rGO integrated MEHPPV and P3HT polymer blends for bulk hetero junction solar cells: a comparative insight, Optik, 2019, 178, 411-421. [Crossref], [Google Scholar], [Publisher]
  20. [20]. N. Singh, A. Agarwal, M. Agarwal, Numerical analysis of lead-free methyl ammonium tin halide perovskite solar cell, AIP Conference Proceedings, AIP Publishing, 2020. [Crossref], [Google Scholar], [Publisher]
  21. [21]. J. Kim, K.S. Kim, C.W. Myung, Efficient electron extraction of SnO2 electron transport layer for lead halide perovskite solar cell, npj Computational Materials, 2020, 6, 100. [Crossref], [Google Scholar], [Publisher]
  22. [22]. S. Ghosh, S. Porwal, T. Singh, Investigation of the role of back contact work function for hole transporting layer free perovskite solar cells applications, Optik, 2022, 256, 168749. [Crossref], [Google Scholar], [Publisher]
  23. [23]. M. Burgelman, K. Decock, S. Khelifi, A. Abass, Advanced electrical simulation of thin film solar cells, Thin solid films, 2013, 535, 296-301. [Crossref], [Google Scholar], [Publisher]
  24. [24]. K. Decock, P. Zabierowski, M. Burgelman, Modeling metastabilities in chalcopyrite-based thin film solar cells, Journal of Applied Physics, 2012, 111. [Crossref], [Google Scholar], [Publisher]
  25. [25]. J. Verschraegen, M. Burgelman, Numerical modeling of intra-band tunneling for heterojunction solar cells in SCAPS, Thin Solid Films, 2007, 515, 6276-6279. [Crossref], [Google Scholar], [Publisher]
  26. [26]. J.A. Owolabi, M.Y. Onimisi, J.A. Ukwenya, A.B. Bature, U.R. Ushiekpan, Investigating the effect of ZnSe (ETM) and Cu2O (HTM) on absorber layer on the performance of pervoskite solar cell using SCAPS-1D, Am. J. Phys. Appl., 2020, 8, 8-18. [Crossref], [Google Scholar], [Publisher]
  27. [27]. F. Hazeghi, S.M.B. Ghorashi, Simulation of perovskite solar cells by using CuSCN as an inorganic hole-transport material, Materials Research Express, 2019, 6, 095527. [Crossref], [Google Scholar], [Publisher]
  28. [28]. A. Raj, A. Anshul, V. Tuli, P.K. Singh, R.C. Singh, M. Kumar, Effect of appropriate ETL on quantum efficiency of double perovskite La2NiMnO6 based solar cell device via SCAPS simulation, Materials Today: Proceedings, 2021, 47, 1656-1659. [Crossref], [Google Scholar], [Publisher]
  29. [29]. M. Ameri, M. Ghaffarkani, R.T. Ghahrizjani, N. Safari, E. Mohajerani, Phenomenological morphology design of hybrid organic-inorganic perovskite solar cell for high efficiency and less hysteresis, Solar Energy Materials and Solar Cells, 2020, 205, 110251. [Crossref], [Google Scholar], [Publisher]
  30. [30]. E. Karimi, S.M.B. Ghorashi, The effect of SnO 2 and ZnO on the performance of perovskite solar cells, Journal of Electronic Materials, 2020, 49, 364-376. [Crossref], [Google Scholar], [Publisher]
  31. [31]. S. Ahmed, F. Jannat, M.A.K. Khan, M.A. Alim, Numerical development of eco-friendly Cs2TiBr6 based perovskite solar cell with all-inorganic charge transport materials via SCAPS-1D, Optik, 2021, 225, 165765. [Crossref], [Google Scholar], [Publisher]
  32. [32]. Y. Raoui, H. Ez-Zahraouy, N. Tahiri, O. El Bounagui, S. Ahmad, S. Kazim, Performance analysis of MAPbI3 based perovskite solar cells employing diverse charge selective contacts: Simulation study, Solar Energy, 2019, 193, 948-955. [Crossref], [Google Scholar], [Publisher]
  33. [33]. K. Nithya, K. Sudheer, Device modelling of non-fullerene organic solar cell with inorganic CuI hole transport layer using SCAPS 1-D, Optik, 2020, 217, 164790. [Crossref], [Google Scholar], [Publisher]
  34. [34]. A. Roy, A. Majumdar, Optoelectronic and surface properties of CuO clusters: thin film solar cell, Journal of Materials Science: Materials in Electronics, 2021, 32, 27823-27836. [Crossref], [Google Scholar], [Publisher]
  35. [35]. C. Li, X. Chen, N. Li, J. Liu, B. Yuan, Y. Li, M. Wang, F. Xu, Y. Wu, B. Cao, Highly conductive n-type CH 3 NH 3 PbI 3 single crystals doped with bismuth donors, Journal of Materials Chemistry C, 2020, 8, 3694-3704. [Crossref], [Google Scholar], [Publisher]
  36. [36]. I. Mohanty, S. Mangal, U.P. Singh, Influence of defect densities on perovskite (CH3NH3PbI3) solar Cells: Correlation of experiment and simulation, Materials Today: Proceedings, 2022, 62, 6199-6203. [Crossref], [Google Scholar], [Publisher]
  37. [37]. A. Roy, A. Majumdar, Numerical optimization of Cu2O as HTM in lead-free perovskite solar cells: a study to improve device efficiency, Journal of Electronic Materials, 2023, 52, 2020-2033. [Crossref], [Google Scholar], [Publisher]
  38. [38]. A. Abdulwahab, E.A. Al-Mahdi, A. Al-Osta, A. Qaid, Structural, optical and electrical properties of CuSCN nano-powders doped with Li for optoelectronic applications, Chinese Journal of Physics, 2021, 73, 479-492. [Crossref], [Google Scholar], [Publisher]
  39. [39]. M.E. Ziffer, J.C. Mohammed, D.S. Ginger, Electroabsorption spectroscopy measurements of the exciton binding energy, electron–hole reduced effective mass, and band gap in the perovskite CH3NH3PbI3, Acs Photonics, 2016, 3, 1060-1068. [Crossref], [Google Scholar], [Publisher]
  40. [40]. G. Casas, M.Á. Cappelletti, A.P. Cedola, B.M. Soucase, E.P. y Blancá, Analysis of the power conversion efficiency of perovskite solar cells with different materials as Hole-Transport Layer by numerical simulations, Superlattices and Microstructures, 2017, 107, 136-143. [Crossref], [Google Scholar], [Publisher]
  41. [41]. U. Mandadapu, S.V. Vedanayakam, K. Thyagarajan, Simulation and analysis of lead based perovskite solar cell using SCAPS-1D, Indian J. Sci. Technol, 2017, 10, 1-8. [Crossref], [Google Scholar], [Publisher]
  42. [42]. C. Yang, M. Kneiß, F.-L. Schein, M. Lorenz, M. Grundmann, Room-temperature domain-epitaxy of copper iodide thin films for transparent CuI/ZnO heterojunctions with high rectification ratios larger than 109, Scientific reports, 2016, 6, 21937. [Crossref], [Google Scholar], [Publisher]
  43. [43]. S. Meftah, M. Benhaliliba, M. Kaleli, C. Benouis, C. Yavru, A. Bayram, Optical and electrical characterization of thin film MSP heterojunction based on organic material Al/p-Si/P3HT/Ag, Physica B: Condensed Matter, 2020, 593, 412238. [Crossref], [Google Scholar], [Publisher]
  44. [44]. S. Meftah, M. Benhaliliba, M. Kaleli, C. Benouis, C. Yavru, A. Bayram, Innovative organic MEH-PPV heterojunction device made by USP and PVD, Journal of electronic materials, 2021, 50, 2287-2294. [Crossref], [Google Scholar], [Publisher]
  45. [45]. A. Kumar, S. Singh, Numerical modeling of planar lead free perovskite solar cell using tungsten disulfide (WS2) as an electron transport layer and Cu2O as a hole transport layer, Modern Physics Letters B, 2020, 34, 2050258. [Crossref], [Google Scholar], [Publisher]
  46. [46]. B.A. Nejand, V. Ahmadi, S. Gharibzadeh, H.R. Shahverdi, Cuprous oxide as a potential low‐cost hole‐transport material for stable perovskite solar cells, ChemSusChem, 2016, 9, 302-313. [Crossref], [Google Scholar], [Publisher]
  47. [47]. A. Roy, A. Majumdar, Optimization of CuO/CdTe/CdS/TiO2 solar cell efficiency: a numerical simulation modeling, Optik, 2022, 251, 168456. [Crossref], [Google Scholar], [Publisher]
  48. [48]. J.-W. Liang, Y. Firdaus, C.H. Kang, J.-W. Min, J.-H. Min, R.H. Al Ibrahim, N. Wehbe, M.N. Hedhili, D. Kaltsas, L. Tsetseris, Chlorine-infused wide-band gap p-CuSCN/n-GaN heterojunction ultraviolet-light photodetectors, ACS Applied Materials & Interfaces, 2022, 14, 17889-17898. [Crossref], [Google Scholar], [Publisher]
  49. [49]. P. Sun, Q. Gao, J. Liu, E. Liang, Q. Sun, Theoretical study of abnormal thermal expansion of cuscn and effect on electronic structure, Frontiers in Materials, 2021, 8, 712395. [Crossref], [Google Scholar], [Publisher]
  50. [50]. C.H. Chang, M. Madasu, M.-H. Wu, P.-L. Hsieh, M.H. Huang, Formation of size-tunable CuI tetrahedra showing small band gap variation and high catalytic performance towards click reactions, Journal of Colloid and Interface Science, 2021, 591, 1-8. [Crossref], [Google Scholar], [Publisher]
  51. [51]. R. Vettumperumal, J.R. Jemima, S. Kalyanaraman, R. Thangavel, Analysis of electronic and optical properties of copper iodide (γ-CuI) by TB–mBJ method–A promising optoelectronic material, Vacuum, 2019, 162, 156-162. [Crossref], [Google Scholar], [Publisher]
  52. [52]. A. Thakur, D. Singh, S.K. Gill, Numerical simulations of 26.11% efficient planar CH3NH3PbI3 perovskite nip solar cell, Materials Today: Proceedings, 2022, 71, 195-201. [Crossref], [Google Scholar], [Publisher]
  53. [53]. A. Roy, M. Benhaliliba, Investigation of ZnO/p-Si heterojunction solar cell: Showcasing experimental and simulation study, Optik, 2023, 274, 170557. [Crossref], [Google Scholar], [Publisher]
  54. [54]. W. Wang, X. Li, L. Wen, Y. Zhao, H. Duan, B. Zhou, T. Shi, X. Zeng, N. Li, Y. Wang, Optical simulations of P3HT/Si nanowire array hybrid solar cells, Nanoscale Research Letters, 2014, 9, 1-6. [Crossref], [Google Scholar], [Publisher]
  55. [55]. H. Higuchi, T. Negami, Largest highly efficient 203× 203 mm2 CH3NH3PbI3 perovskite solar modules, Japanese Journal of Applied Physics, 2018, 57, 08RE11. [Crossref], [Google Scholar], [Publisher]
  56. [56]. X. Hu, Z. Huang, F. Li, M. Su, Z. Huang, Z. Zhao, Z. Cai, X. Yang, X. Meng, P. Li, Nacre-inspired crystallization and elastic “brick-and-mortar” structure for a wearable perovskite solar module, Energy & Environmental Science, 2019, 12, 979-987. [Crossref], [Google Scholar], [Publisher]
  57. [57]. M. Alla, V. Manjunath, N. Chawki, D. Singh, S.C. Yadav, M. Rouchdi, F. Boubker, Optimized CH3NH3PbI3-XClX based perovskite solar cell with theoretical efficiency exceeding 30%, Optical Materials, 2022, 124, 112044. [Crossref], [Google Scholar], [Publisher]
  58. [58]. F. Matebese, R. Taziwa, D. Mutukwa, Progress on the synthesis and application of CuSCN inorganic hole transport material in perovskite solar cells, Materials, 2018, 11, 2592. [Crossref], [Google Scholar], [Publisher]
  59. [59]. Z. Tang, T. Bessho, F. Awai, T. Kinoshita, M.M. Maitani, R. Jono, T.N. Murakami, H. Wang, T. Kubo, S. Uchida, Hysteresis-free perovskite solar cells made of potassium-doped organometal halide perovskite, Scientific reports, 2017, 7, 12183. [Crossref], [Google Scholar], [Publisher]
  60. [60]. T. Minemoto, Y. Kawano, T. Nishimura, J. Chantana, Numerical reproduction of a perovskite solar cell by device simulation considering band gap grading, Optical Materials, 2019, 92, 60-66. [Crossref], [Google Scholar], [Publisher]
  61. [61]. F. Fabregat-Santiago, G. Garcia-Belmonte, I. Mora-Seró, J. Bisquert, Characterization of nanostructured hybrid and organic solar cells by impedance spectroscopy, Physical chemistry chemical physics, 2011, 13, 9083-9118. [Crossref], [Google Scholar], [Publisher]
  62. [62]. P. Afrin, K. Farjana, A. Vumije, M.N. Uddin, An investigation on the impact of temperature variation over the performance of formamidinium tin iodide perovskite solar cell using SCAPS simulation, AIP Advances, 2024, 14. [Crossref], [Google Scholar], [Publisher]
  63. [63]. C.S. Guclu, Ş. Altındal, E.E. Tanrikulu, Voltage and frequency reliant interface traps and their lifetimes of the MPS structures interlayered with CdTe: PVA via the admittance method, Physica B: Condensed Matter, 2024, 677, 415703. [Crossref], [Google Scholar], [Publisher]
  64. [64]. Z. Liu, Y. Lin, Testing trap states in polymer solar cells, Polymer Testing, 2024, 108387. [Crossref], [Google Scholar], [Publisher]
  65. [65]. A. Roy, A.K. Mukhopadhyay, M. Gupta, A. Majumdar, Negative capacitance effect of Cu–TiC thin film deposited by DC magnetron plasma, Bulletin of Materials Science, 2020, 43, 1-9. [Crossref], [Google Scholar], [Publisher]
  66. [66]. A.S. Chouhan, N.P. Jasti, S. Avasthi, Effect of interface defect density on performance of perovskite solar cell: Correlation of simulation and experiment, Materials Letters, 2018, 221, 150-153. [Crossref], [Google Scholar], [Publisher]
Journal of Engineering in Industrial Research
Volume 6, Issue 2
Winter 2025
Pages 157-178

  • Receive Date 14 January 2025
  • Revise Date 16 March 2025
  • Accept Date 13 April 2025

Home

A-Z Journals

Indexing and Abstracting

Editorial Board

Guide for Authors

Submit Manuscript

Contact Us