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Performance analysis of un-doped and doped titania (TiO\(_2\)) as an electron transport layer (ETL) for perovskite solar cells

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Abstract

Context

Density functional theory (DFT) calculations are carried out on pure and doped rutile TiO\(_2\). The bandgap (E\(_g\)) for pristine, S-doped, Fe-doped, and Fe/S co-doped materials is direct, with values of 2.98 eV, 2.18 eV, 1.58 eV, and 1.40 eV. The effective mass of charge carriers (m*) and ratio of effective masses of holes to effective masses of electrons (R) are also investigated, and it is discovered that Fe/S co-doped materials have the lowest charge carrier recombination rate. The Fe/S co-doped material has the highest \(\varepsilon (\omega )\). \(\alpha (\omega )\) of doped materials shifted into the visible range. Due to the high dopant concentration in Fe and Fe/S-doped cases, the E\(_g\) is lowered to a relatively small value; hence, only pristine and S-doped materials are verified as electron transport layer (ETL). A solar cell device analysis employing pure and S-doped rutile TiO\(_2\) as ETL is completed using DFT-derived parameters in SCAPS-1D modeling software for the first time. For the optimized solar cells, current–voltage (IV) characteristics, quantum efficiency (QE), capacitance-voltage (CV) characteristics, and capacitance-frequency (Cf) characteristics are provided. The aim of the present study is to improve efficiency of perovskite solar cell by doping as well as to improve accuracy of simulation by applying DFT extracted parameters as input. From the analysis, improvement is found in efficiency of doped TiO\(_2\) compared to un-doped TiO\(_2\). The efficiency of the PSC with S-doped ETL is 1.418% higher than the PSC with un-doped ETL.

Method

Quantumwise Automistic Tool Kit (ATK) is used to extract DFT parameters. Using these DFT parameters as input in SCAPS-1D (Solar Cell Capacitance Simulator), solar cells for doped and un-doped material are simulated. The density functional theory (DFT)-based orthogonalized linear combination of atomic orbital (OLCAO) technique is used. Structural optimization is done using the LBFGS (Limited-memory Broyden-Fletcher-Goldfarb-Shanno). PBESol-GGA (Perdew-Burke-Ernzerhof solid-generalized gradient approximation) is applied as exchange correlation for calculating structural parameters, while MGGA-TB09 (meta-generalized gradient approximation-Tran and Blaha) is applied as exchange correlation for calculating optical and electronic properties.

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Data Availability

No datasets were generated or analyzed during the current study.

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Acknowledgements

The authors would like to thank the Department of Electrical Engineering, NIT Silchar, for their valuable support in this research work.

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Author notes

  1. Aadhityan A, Ashutosh Srivastava, and Saurabh Chaudhury contributed equally to this work.

Authors and Affiliations

  1. Department of Electronics and Telecommunication Engineering, Shri Sant Gajanan Maharaj College of Engineering, Shegaon, Khamgaon road, Shegaon, 444203, Maharashtra, India

    Neerja Dharmale

  2. CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit), National Research Council, Area della Ricerca di Roma 1, Via Salaria Km 29.3, Monterotondo Scalo, I-00016, Lazio, Italy

    Aadhityan A

  3. School of Computer Science Engineering and Technology, Bennett University, Greater Noida, 201310, Uttar Pradesh, India

    Ashutosh Srivastava

  4. Department of Electrical Engineering, National Institute of Technology, Silchar, Cachar, 780010, Assam, India

    Saurabh Chaudhury

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Contributions

A. Neerja Dharmale: developed the theory, performed the computations, and wrote the manuscript with support from B and C

B. Aadhityan A: verified the material computations of the work using Quantum ATK, checked the whole manuscript for technical errors, and supervised the findings of this work.

C. Ashutosh Srivastava: verified the device computations of the work using Scaps-1D, checked the whole manuscript for technical errors, and supervised the findings of this work.

D. Saurabh Chaudhury: supervised the findings of this work and corrected all technical and grammatical errors in writing.

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Correspondence to Neerja Dharmale or Aadhityan A.

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Dharmale, N., A, A., Srivastava, A. et al. Performance analysis of un-doped and doped titania (TiO\(_2\)) as an electron transport layer (ETL) for perovskite solar cells. J Mol Model 30, 154 (2024). https://doi.org/10.1007/s00894-024-05943-y

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