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A Comparative DFT Study of Bandgap Engineering and Tuning of Structural, Electronic, and Optical Properties of 2D WS2, PtS2, and MoS2 between WSe2, PtSe2, and MoSe2 Materials for Photocatalytic and Solar Cell Applications

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Abstract

In early twenty-first century, 2D materials are among the most systematically reachable in the field of material science. Due to its semiconductor properties, the transition metal dichalcogenide family has received attention. In the current research, the GGA-PBE simulation approximation is used to tune energy bandgap (Eg), optical and electronic properties of TMDCs (transition metal dichalcogenide) such as WS2, PtS2, MoS2, WSe2, PtSe2, and MoSe2 by density functional quantum computing simulation. It is calculated that the energy bandgap (Eg) of WSe2, PtSe2, and MoSe2 shows a decrement trend with small Eg 1.43, 0.88, and 0.74 eV respectively as compared to WS2, PtS2, and MoS2 with large Eg 1.96, 1.62, and 1.50 eV respectively with direct to indirect semiconductor nature. In WSe2, PtSe2, and MoSe2 materials the extra gamma active states created which help to build the conduction and valance bands as a consequence of decrement in the Eg. A detailed study of optical conductivity shows that optical conductance increases with bandgap decrement (1.96–0.74 eV) in ultraviolet pattern with small shifts at larger energy bands. 2D-TMDCs MoS2 and MoSe2 shows maximum optical conductivity and absorbance 105 × 103Ω−1 cm−1, 2.78 × 105 cm−1 and 85 × 103Ω−1 cm−1, 3.1 × 105 cm−1 respectively as compared to WS2, PtS2, WSe2 and PtSe2 due to small energy bandgap. In the reflectivity, a significant increment is found in MoS2 and MoSe2 semiconductor materials as compared to WS2, PtS2, WSe2, and PtSe2 due to the decrement in the bandgap. The family of TMDCs such as WS2, PtS2, MoS2, WSe2, PtSe2, and MoSe2 are a capable semiconductors materials has a enhanced surface area for absorbance of photo-generated charge carriers and decrease the photo-generated charge carriers recombination rate and increment the charge transportation. The optical properties significantly enlarged MoS2 and MoSe2 materials have proficient energy absorbance, and refractive index as compared to WS2, PtS2, WSe2, and PtSe2 semiconductors, and all these materials are appropriate for photocatalytic and solar cell applications.

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Data Availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

References

  1. U. Kumar, K.A. Mishra, A.K. Kushwaha, S.B. Cho, Bandgap analysis of transition-metal dichalcogenide and oxide via machine learning approach. J. Phys. Chem. Solids 171, 110973 (2022). https://doi.org/10.1016/j.jpcs.2022.110973

    Article  CAS  Google Scholar 

  2. N. Choudhary et al., Two-dimensional transition metal dichalcogenide hybrid materials for energy applications. Nano Today 19, 16–40 (2018). https://doi.org/10.1016/j.nantod.2018.02.007

    Article  CAS  Google Scholar 

  3. L. Chang, Z. Sun, Y.H. Hu, 1T phase transition metal dichalcogenides for hydrogen evolution reaction. Electrochem. Energy Rev. 4(2), 194–218 (2021). https://doi.org/10.1007/s41918-020-00087-y

    Article  CAS  Google Scholar 

  4. F.A. Rasmussen, K.S. Thygesen, Computational 2D materials database: electronic structure of transition-metal dichalcogenides and oxides. J. Phys. Chem. C 119(23), 13169–13183 (2015). https://doi.org/10.1021/acs.jpcc.5b02950

    Article  CAS  Google Scholar 

  5. R. Sahoo, M. Singh, T.N. Rao, Cover feature: a review on the current progress and challenges of 2D layered transition metal dichalcogenides as Li/Na-ion battery anodes (ChemElectroChem 13/2021). ChemElectroChem 8(13), 2355–2355 (2021). https://doi.org/10.1002/celc.202100692

    Article  Google Scholar 

  6. F. Bonaccorso et al., Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage. Science (2015). https://doi.org/10.1126/science.1246501

    Article  PubMed  Google Scholar 

  7. D. Wang, X. Dang, B. Tan, Q. Zhang, H. Zhao, “3D V2O5-MoS2/rGO nanocomposites with enhanced peroxidase mimicking activity for sensitive colorimetric determination of H2O2 and glucose. Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 269, 120750 (2022). https://doi.org/10.1016/j.saa.2021.120750

    Article  CAS  Google Scholar 

  8. X. Zhang, S.Y. Teng, A.C.M. Loy, B.S. How, W.D. Leong, X. Tao, Transition metal dichalcogenides for the application of pollution reduction: a review. Nanomaterials 10(6), 1012 (2020). https://doi.org/10.3390/nano10061012

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  9. J. Zhao, S.P. Bremner, A. Ho-baillie, Assessment of 2D materials and transition metal oxides as carrier selective contacts for silicon solar cells. (2018).

  10. A. Fakharuddin et al., Robust inorganic hole transport materials for organic and perovskite solar cells: insights into materials electronic properties and device performance. Sol. RRL 5(1), 1–44 (2021). https://doi.org/10.1002/solr.202000555

    Article  CAS  Google Scholar 

  11. R. Ren, Synthesis and characterization of transition metal oxide and dichalcogenide nanomaterials for energy and environmental applications. May (2018).

  12. Q. Cui et al., Ultrathin and atomically flat transition-metal oxide: promising building blocks for metal-insulator electronics. ACS Appl. Mater. Interfaces 8(50), 34552–34558 (2016). https://doi.org/10.1021/acsami.6b11302

    Article  CAS  PubMed  Google Scholar 

  13. Y. Yuan et al., Recent advances and perspectives of MoS2-based materials for photocatalytic dyes degradation: a review. Colloids Surfaces A Physicochem. Eng. Asp. 611, 125836 (2021). https://doi.org/10.1016/j.colsurfa.2020.125836

    Article  CAS  Google Scholar 

  14. S. Huang, C. Chen, H. Tsai, J. Shaya, C. Lu, Photocatalytic degradation of thiobencarb by a visible light-driven MoS2 photocatalyst. Sep. Purif. Technol. 197(2017), 147–155 (2018). https://doi.org/10.1016/j.seppur.2018.01.009

    Article  CAS  Google Scholar 

  15. M.-h Wu, L. Li, N. Liu, D.-j Wang, Y.-c Xue, L. Tang, Molybdenum disulfide (MoS2) as a co-catalyst for photocatalytic degradation of organic contaminants: a review. Process Saf. Environ. Prot. 118, 40–58 (2018). https://doi.org/10.1016/j.psep.2018.06.025

    Article  CAS  Google Scholar 

  16. T. Ahamad, M. Naushad, S.I. Al-Saeedi, S. Almotairi, S.M. Alshehri, Fabrication of MoS2/ZnS embedded in N/S doped carbon for the photocatalytic degradation of pesticide. Mater. Lett. 263, 127271 (2020). https://doi.org/10.1016/j.matlet.2019.127271

    Article  CAS  Google Scholar 

  17. K. Ramsha, R. Adeel, J. Sofia, J. Rahim, A.A. Muhammad, M. Mohammad, Synthesis and characterization of MoS2/TiO2 nanocomposites for enhanced photocatalytic degradation of methylene blue under sunlight irradiation. Key Eng. Mater. 778, 137–143 (2018). https://doi.org/10.4028/www.scientific.net/KEM.778.137

    Article  Google Scholar 

  18. M.H. Jameel et al., A comparative DFT study of electronic and optical properties of Pb/Cd-doped LaVO4 and Pb/Cd-LuVO4 for electronic device applications. Comput. Condens. Matter 34(2022), e00773 (2023). https://doi.org/10.1016/j.cocom.2022.e00773

    Article  Google Scholar 

  19. M.H. Jameel et al., First principal calculations to investigate structural, electronic, optical, and magnetic properties of Fe3O4and Cd-doped Fe2O4. Comput. Condens. Matter 30(2021), e00629 (2022). https://doi.org/10.1016/j.cocom.2021.e00629

    Article  Google Scholar 

  20. A. Bafekry, C. Stampfl, Band-gap control of graphenelike borocarbonitride g-BC6 N bilayers by electrical gating. Phys. Rev. B 102(19), 2–7 (2020). https://doi.org/10.1103/PhysRevB.102.195411

    Article  Google Scholar 

  21. A. Bafekry, B. Mortazavi, S.F. Shayesteh, Band gap and magnetism engineering in Dirac half-metallic Na2C nanosheet via layer thickness, strain and point defects. J. Magn. Magn. Mater. 491(January), 2019 (2020). https://doi.org/10.1016/j.jmmm.2019.165565

    Article  CAS  Google Scholar 

  22. A. Bafekry et al., Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study. Phys. Chem. Chem. Phys. 23(43), 24922–24931 (2021). https://doi.org/10.1039/d1cp03196a

    Article  CAS  PubMed  Google Scholar 

  23. M.H. Jameel et al., First principal calculations of electronic, optical and magnetic properties of cubic K1-xYxNbO3(Y = Fe, Ni). Phys. Scr. 96(12), 125839 (2021). https://doi.org/10.1088/1402-4896/ac198d

    Article  Google Scholar 

  24. G. He, Y. Zhang, Q. He, MoS2/CdS heterostructure for enhanced photoelectrochemical performance under visible light. Catalysts 9(4), 19–21 (2019). https://doi.org/10.3390/catal9040379

    Article  CAS  Google Scholar 

  25. Z. Zhu et al., Highly efficient water splitting in step-scheme PtS2/GaSe van der Waals heterojunction. J. Appl. Phys. (2022). https://doi.org/10.1063/5.0097163

    Article  Google Scholar 

  26. Z. Longhui, Fast, broadband and self—driven photodetectors based on Pt or Pd—TMDs. (2019).

  27. J. Knight, Y. Nigam, A. Jones, Cronfa—Swansea university open access repository. Nurs. Times 115(5), 56–59 (2019). https://doi.org/10.1108/JSBED-07-2018-0215

    Article  Google Scholar 

  28. N. Ran, B. Sun, W. Qiu, E. Song, T. Chen, J. Liu, Identifying metallic transition-metal dichalcogenides for hydrogen evolution through multilevel high-throughput calculations and machine learning. J. Phys. Chem. Lett. 12(8), 2102–2111 (2021). https://doi.org/10.1021/acs.jpclett.0c03839

    Article  CAS  PubMed  Google Scholar 

  29. M. Rahman, K. Davey, S.Z. Qiao, Advent of 2D rhenium disulfide (ReS2): fundamentals to applications. Adv. Funct. Mater. 27(10), 1606129 (2017). https://doi.org/10.1002/adfm.201606129

    Article  CAS  Google Scholar 

  30. M. Ikram et al., Solar‐Triggered Engineered 2D‐Materials for Environmental Remediation: Status and Future Insights. Adv. Materials Interfaces, 10(11), 2202172 (2023).

  31. J. Singh, Rishikesh, S. Kumar, R.K. Soni, Synthesis of 3D-MoS2 nanoflowers with tunable surface area for the application in photocatalysis and SERS based sensing. J. Alloys Compd. 849, 156502 (2020). https://doi.org/10.1016/j.jallcom.2020.156502

    Article  CAS  Google Scholar 

  32. D.J. Late, C.S. Rout, D. Chakravarty, S. Ratha, Emerging energy applications of two-dimensional layered materials. Can. Chem. Trans. 3(2), 118–157 (2015). https://doi.org/10.13179/canchemtrans.2015.03.02.0174

    Article  Google Scholar 

  33. A. David Oyedele, Electronic functionalities in two-dimensional layered materials for device applications, pp. 1–121 (2018). Available at: https://trace.tennessee.edu/utk_graddiss/4883

  34. M. Jakhar, A. Kumar, P.K. Ahluwalia, K. Tankeshwar, R. Pandey, Engineering 2D materials for photocatalytic water-splitting from a theoretical perspective. Materials (Basel) 15(6), 2221 (2022). https://doi.org/10.3390/ma15062221

    Article  CAS  PubMed  Google Scholar 

  35. A. Bafekry, S. Farjami Shayesteh, M. Ghergherehchi, F.M. Peeters, Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption. J. Appl. Phys. (2019). https://doi.org/10.1063/1.5097264

    Article  Google Scholar 

  36. A. Bafekry, M. Faraji, S. Karbasizadeh, A. Bagheri Khatibani, A. Abdolahzadeh Ziabari, D. Gogova, M. Ghergherehchi, Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties. Phys. Chem. Chem. Phys. 23(42), 24301–24312 (2021)

    Article  CAS  PubMed  Google Scholar 

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through large group Research Project under grant number RGP2/266/44.

Funding

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through large group Research Project under Grant Number RGP2/266/44.

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Authors and Affiliations

  1. Department of Physics and Chemistry, Faculty of Applied and Technology (FAST), Universiti Tun Hussein Onn Malaysia, 84600, Muar, Johor, Malaysia

    Muhammad Hasnain Jameel, Muhammad Sufi bin Roslan, Mohd Zul Hilmi Bin Mayzan, Syed Zuhaib Haider Rizvi & Mohd Arif Bin Agam

  2. Ceramic and Amorphous Group (CerAm), Faculty of Applied Sciences and Technology, Pagoh Higher Education Hub, Universiti Tun Hussein Onn Malaysia, 84600, Panchor, Johor, Malaysia

    Mohd Zul Hilmi Bin Mayzan & Mohd Arif Bin Agam

  3. Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Ibrahim A. Shaaban & Mohammed A. Assiri

  4. Shaanxi Key Laboratory for Advanced Energy Devices and Shaanxi Engineering Lab for Advanced Energy Technology, 710119, Xi’an, China

    Shahroz Saleem

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Contributions

MHJ designed the computational model framework and analyzed the data. MHJ performed the all calculations and wrote the first draft manuscript. MSR, MZHBM, IAS, SZHR, SS and MAA commented on the manuscript and review it. MABA suggested/supervised a computational model framework. All authors read and approved the final manuscript.

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Correspondence to Muhammad Hasnain Jameel.

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Jameel, M.H., Roslan, M.S.b., Mayzan, M.Z.H.B. et al. A Comparative DFT Study of Bandgap Engineering and Tuning of Structural, Electronic, and Optical Properties of 2D WS2, PtS2, and MoS2 between WSe2, PtSe2, and MoSe2 Materials for Photocatalytic and Solar Cell Applications. J Inorg Organomet Polym 34, 322–335 (2024). https://doi.org/10.1007/s10904-023-02828-0

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