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Experimental and theoretical analysis of doping methylammonium lead iodide perovskite thin films with barium and magnesium

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Abstract

We report on the study of barium (Ba) and magnesium (Mg)-doped methylammonium lead iodide (CH3NH3PbI3) deposited onto spin-coated titanium dioxide (TiO2) films, acting as the electron transport layer. Comprehensive characterizations of surface morphology, structural, elemental, and optical properties were carried out employing scanning electron microscopy, X-ray diffractometry, energy-dispersive X-ray spectrometry, and spectrophotometry techniques. In addition, first-principles density functional theory (DFT) calculations were performed to elucidate the electronic and optical characteristics of the doped CH3NH3PbI3 films. The results revealed that doping instigates the formation of evenly distributed, mesoporous grain-like clusters with crystalline structures. Specifics of the elemental composition, high absorbance, and band gap energy values were also discovered and are reported herein. Notably, the energy band gaps of the Ba and Mg-doped samples, CH3NH3Pb1−XBaXI3−2XCl2X and CH3NH3Pb1−XMgXI3−2XCl2X, were found to be 1.95 eV and 1.97 eV respectively, which are marginally higher than the 1.90 eV band gap of the pristine MAPbI3. The experimental energy band gaps are in reasonable agreement with our DFT-derived band gaps of 1.76 eV, 1.92 eV, and 2.05 eV for the pristine, Ba-doped, and Mg-doped samples, respectively. Optical characterization further showed that the Ba and Mg doping reduces the photon transmittance of the materials while concurrently promoting the Pb electronic states deeper into the conduction band. Based on these observations, our findings suggest that the introduction of Ba and Mg into the pristine CH3NH3PbI3 perovskite significantly enhances its performance, making it a highly suitable material for perovskite solar cell applications.

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References

  1. X. Tong, F. Lin, J. Wu, Z.M. Wang, Adv. Sci. 3, 1500201 (2016)

    Google Scholar 

  2. A.C. Nkele, I.S. Ike, S. Ezugwu, M. Maaza, F.I. Ezema, Int. J. Energy Res. 45, 1496 (2021)

    CAS  Google Scholar 

  3. S. Aharon, A. Dymshits, A. Rotem, L. Etgar, J. Mater. Chem. A 3, 9171 (2015)

    CAS  Google Scholar 

  4. M.-R. Ahmadian-Yazdi, M. Habibi, M. Eslamian, Appl. Sci. 8, 308 (2018)

    Google Scholar 

  5. T. Abzieher, S. Moghadamzadeh, F. Schackmar, H. Eggers, F. Sutterlüti, A. Farooq, D. Kojda, K. Habicht, R. Schmager, A. Mertens, R. Azmi, L. Klohr, J.A. Schwenzer, M. Hetterich, U. Lemmer, B.S. Richards, M. Powalla, U.W. Paetzold, Adv. Energy Mater. 9, 1802995 (2019)

    Google Scholar 

  6. W. Chen, Y. Wu, Y. Yue, J. Liu, W. Zhang, X. Yang, H. Chen, E. Bi, I. Ashraful, M. Grätzel, L. Han, Science (2015). https://doi.org/10.1126/science.aad1015

    Article  Google Scholar 

  7. M.-C. Wu, W.-C. Chen, S.-H. Chan, W.-F. Su, Appl. Surf. Sci. 429, 9 (2018)

    CAS  Google Scholar 

  8. J. Akhtar, M. Aamir, M. Sher, in Perovskite Photovoltaics. ed. by S. Thomas, A. Thankappan (Academic Press, Cambridge, 2018), pp.25–42

    Google Scholar 

  9. N. Ashurov, B.L. Oksengendler, S. Maksimov, S. Rashiodva, A.R. Ishteev, D.S. Saranin, I.N. Burmistrov, D.V. Kuznetsov, A.A. Zakhisov, Mod. Electron. Mater. 3, 1 (2017)

    Google Scholar 

  10. H. Tang, S. He, C. Peng, Nanoscale Res. Lett. 12, 410 (2017)

    CAS  Google Scholar 

  11. M. Aamir, M.D. Khan, M. Sher, N. Revaprasadu, M.A. Malik, J. Akhtar, New. J. Chem. 42, 17181 (2018)

    CAS  Google Scholar 

  12. T. Abzieher, J.A. Schwenzer, F. Suttterlüti, M. Pfau, E. Lotter, M. Hetterich, U. Lemmer, M. Powalla, U.W. Paetzold, Organic, Hybrid, and Perovskite Photovoltaics XIX (International Society for Optics and Photonics, 2018), p. 107370J

  13. A. Kojima, K. Teshima, Y. Shirai, T. Miyasaka, J. Am. Chem. Soc. 131, 6050 (2009)

    CAS  Google Scholar 

  14. A.C. Nkele, A.C. Nwanya, N.M. Shinde, S. Ezugwu, M. Maaza, J.S. Shaikh, F.I. Ezema, Int. J. Energy Res. (2020). https://doi.org/10.1002/er.5563

    Article  Google Scholar 

  15. A.C. Nkele, U.K. Chime, L. Asogwa, A.C. Nwanya, U. Nwankwo, K. Ukoba, T.C. Jen, M. Maaza, F.I. Ezema, Inorg. Chem. Commun. 112, 107705 (2020)

    CAS  Google Scholar 

  16. U. Nwankwo, S. Ngqoloda, A.C. Nkele, C.J. Arendse, K.I. Ozoemena, A.B.C. Ekwealor, R. Jose, M. Maaza, F.I. Ezema, RSC Adv. 10, 13139 (2020)

    CAS  Google Scholar 

  17. A.C. Nkele, U.K. Chime, A.C. Nwanya, D. Obi, R.U. Osuji, R. Bucher, P.M. Ejikeme, M. Maaza, F.I. Ezema, Vacuum. 161, 306 (2019)

    CAS  Google Scholar 

  18. V.C. Anitha, A.N. Banerjee, S.W. Joo, J. Mater. Sci. 50, 7495 (2015)

    CAS  Google Scholar 

  19. V. Pore, M. Dimri, H. Khanduri, R. Stern, J. Lu, L. Hultman, K. Kukli, M. Ritala, M. Leskelä, Thin Solid Films. 519, 3318 (2011)

    CAS  Google Scholar 

  20. C. Garzella, E. Comini, E. Tempesti, C. Frigeri, G. Sberveglieri, Sens. Actuators B 68, 189 (2000)

    CAS  Google Scholar 

  21. M.A. Al-Alwani, A.B. Mohamad, N.A. Ludin, A.A.H. Kadhum, K. Sopian, Renew. Sustain. Energy Rev. 65, 183 (2016)

    CAS  Google Scholar 

  22. S. Shakir, H.M. Abd-ur-Rehman, K. Yunus, M. Iwamoto, V. Periasamy, J. Alloys Compd. 737, 740 (2018)

    CAS  Google Scholar 

  23. D.R. Acosta, A.I. Martínez, A.A. López, C.R. Magaña, J. Mol. Catal. A: Chem. 228, 183 (2005)

    CAS  Google Scholar 

  24. Z. Yu, X. Chen, S.P. Harvey, Z. Ni, B. Chen, S. Chen, C. Yao, X. Xiao, S. Xu, G. Yang, Y. Yan, J.J. Berry, M.C. Beard, J. Huang, Adv. Mater. 34, 2110351 (2022)

    CAS  Google Scholar 

  25. G.C. Adhikari, S. Thapa, Y. Yue, H. Zhu, P. Zhu, Photonics. 8, 209 (2021)

    CAS  Google Scholar 

  26. N. Thakur, P. Kumar, P. Sharma, Mater. Today: Proc. (2023). https://doi.org/10.1016/j.matpr.2023.01.012

    Article  Google Scholar 

  27. F. Yang, M.A. Kamarudin, G. Kapil, D. Hirotani, P. Zhang, C.H. Ng, T. Ma, S. Hayase, ACS Appl. Mater. Interfaces. 10, 24543 (2018)

    CAS  Google Scholar 

  28. K. Liu, W. Duan, W. Fu, X. Ma, Z. Chen, C. Huang, J. Hu, in 2nd International Conference on Laser, Optics and Optoelectronic Technology (LOPET 2022) (SPIE, 2022), pp. 111–116

  29. S.R. Kumar, C. Suresh, A.K. Vasudevan, N.R. Suja, P. Mukundan, K.G.K. Warrier, Mater. Lett. 38, 161 (1999)

    Google Scholar 

  30. J. Bahadur, A.H. Ghahremani, S. Gupta, T. Druffel, M.K. Sunkara, K. Pal, Sol. Energy. 190, 396 (2019)

    CAS  Google Scholar 

  31. S.-H. Wei, L.G. Ferreira, J.E. Bernard, A. Zunger, Phys. Rev. B 42, 9622 (1990)

    CAS  Google Scholar 

  32. A. Van De Walle, Calphad. 33, 266 (2009)

    Google Scholar 

  33. P. Hohenberg, W. Kohn, Phys. Rev. R. –36, 8864 (1964)

    Google Scholar 

  34. J.P. Perdew, Rev. Lett. 77, 3865 (1996)

    CAS  Google Scholar 

  35. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, J. Phys.: Condens. Matter. 21, 395502 (2009)

    Google Scholar 

  36. D. Bende, F.R. Wagner, O. Sichevych, Y. Grin, Angew. Chem. 129, 1333 (2017)

    Google Scholar 

  37. D.R. Hamann, Phys. Rev. B 88, 085117 (2013)

    Google Scholar 

  38. M.J. Van Setten, M. Giantomassi, E. Bousquet, M.J. Verstraete, D.R. Hamann, X. Gonze, G.-M. Rignanese, Comput. Phys. Commun. 226, 39 (2018)

    Google Scholar 

  39. T. Thonhauser, S. Zuluaga, C.A. Arter, K. Berland, E. Schröder, P. Hyldgaard, Phys. Rev. Lett. 115, 136402 (2015)

    CAS  Google Scholar 

  40. T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard, D.C. Langreth, Phys. Rev. B 76, 125112 (2007)

    Google Scholar 

  41. A. Hosseini, K.C. Icli, M. Özenbaş, C. Ercelebi, Energy Procedia. 60, 191 (2014)

    CAS  Google Scholar 

  42. C. Amutha, A. Dhanalakshmi, B. Lawrence, K. Kulathuraan, V. Ramadas, B. Natarajan, Prog. Nanotechnol. Nanomater. 3, 13 (2014)

    Google Scholar 

  43. T. Veeramanikandasamy, K. Rajendran, K. Sambath, P. Rameshbabu, Mater. Chem. Phys. 171, 328 (2016)

    CAS  Google Scholar 

  44. O.O. Apeh, U. Chime, S.N. Agbo, S. Ezugwu, R. Taziwa, E. Meyer, P. Sutta, M. Maaza, F.I. Ezema, Mater. Res. Express (2018)

  45. A.C. Nkele, A.C. Nwanya, N.U. Nwankwo, R.U. Osuji, A.B.C. Ekwealor, P.M. Ejikeme, M. Maaza, F.I. Ezema, Adv. Nat. Sci.: Nanosci. Nanotechnol. 10, 045009 (2019)

    Google Scholar 

  46. A. Baktash, O. Amiri, A. Sasani, Superlattices Microstruct. 93, 128 (2016)

    CAS  Google Scholar 

  47. B.N. Ezealigo, A.C. Nwanya, S. Ezugwu, S. Offiah, D. Obi, R.U. Osuji, R. Bucher, M. Maaza, P. Ejikeme, F.I. Ezema, Arab. J. Chem. (2017). https://doi.org/10.1016/j.arabjc.2017.09.002

    Article  Google Scholar 

  48. W. Xiang, Z. Wang, D.J. Kubicki, X. Wang, W. Tress, J. Luo, J. Zhang, A. Hofstetter, L. Zhang, L. Emsley, M. Grätzel, A. Hagfeldt, Nat. Commun. 10, 4686 (2019)

    Google Scholar 

  49. F.F. Targhi, Y.S. Jalili, F. Kanjouri, Results Phys. 10, 616 (2018)

    Google Scholar 

  50. Z.-W. Xu, C.-R. Zhang, Y.-Z. Wu, J.-J. Gong, W. Wang, Z.-J. Liu, H.-S. Chen, Results Phys. 15, 102709 (2019)

    Google Scholar 

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Funding

We graciously acknowledge the grant by Nigeria Communication Commission (NCC) under contract number NCC/R&D/UNN/014. Three of the authors, TCC, ATR and CEE are also thankful to the Center for High-Performance Computing (CHPC, Cape Town, South Africa), the University of South Africa (UNISA, Pretoria, South Africa) Research and Academic Computing facility and the Leigh University High Performance Computing Centre, respectfully, for providing the computational resources for this work.

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Authors and Affiliations

  1. Department of Physics & Astronomy, University of Nigeria, Nsukka, Enugu, Nigeria

    Stephen C. Nnochin, Timothy C. Chibueze, Agnes C. Nkele, Paul U. Asogwa & Fabian I. Ezema

  2. Department of Physics, Colorado State University, Fort Collins, USA

    Agnes C. Nkele

  3. Department of Physics and Astronomy, The University of Western Ontario, 1151 Richmond Street, London, ON, N6A3K7, Canada

    Sabastine Ezugwu

  4. School of Computing, College of Science, Engineering and Technology, University of South Africa, Pretoria, 1709, South Africa

    Abdulrafiu T. Raji

  5. Department of Physics, Lehigh University, Bethlehem, PA, 18015, USA

    Chinedu E. Ekuma

  6. Nanosciences African Network, iThemba LABS-National Research Foundation, P.O. Box 722, 1 Old Faure Road, Somerset West, Western Cape, Johannesburg, 7129, South Africa

    Fabian I. Ezema

  7. UNESCO-UNISA Africa Chair in Nanosciences/Nanotechnology, College of Graduate Studies, University of South Africa (UNISA), P. O. Box 392, Muckleneuk Ridge, Pretoria, South Africa

    Fabian I. Ezema

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  1. Stephen C. Nnochin
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Contributions

SCN: Experimentation, TCC: theoretical draft, ACN: writing original draft and taking correspondence. SE: Correcting original draft, PUA: correction of draft, ATR: methodology, CEE: characterization, FIE: supervision.

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Correspondence to Agnes C. Nkele or Fabian I. Ezema.

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Nnochin, S.C., Chibueze, T.C., Nkele, A.C. et al. Experimental and theoretical analysis of doping methylammonium lead iodide perovskite thin films with barium and magnesium. J Mater Sci: Mater Electron 34, 1490 (2023). https://doi.org/10.1007/s10854-023-10892-y

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