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Structural, optical and electronic properties of novel 2D carbides and nitrides MXene based Materials: A DFT study

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Abstract

MXene is regarded as an innovative 2D nanomaterial for energy storage applications. In this study, we calculated the structural, electronic, optical, and mechanical properties of Ti3X2 (X = C, N, P, S) MXene materials using the CASTEP simulation package based on the density functional theory. The calculated lattice parameters at zero pressure are in good agreement with the previously reported results. We also calculate the studied materials’ formation energy to check the compounds’ stability. The negative formation energy values suggest that Ti3X2 (X = C, N, P, S) compounds are stable and can be synthesized experimentally. The electronic properties, i.e., electronic band structures, total density of state and partial density of state, suggest that Ti3X2 (X = C, N, P, S) compounds are metallic. To understand the behavior of light scattering, we calculate the optical properties of Ti3X2 (X = C, N, P, S). The maximum reflectivity occurs at 62%, 56%, 49%, and 33% for Ti3P2, Ti3C2, Ti3N2 and Ti3S2, respectively. Optical properties also suggest the metallic nature of studied materials. Mechanical properties suggest that Ti3C2 is ductile behavior and Ti3N2, Ti3P2, and Ti3S2 are brittle behavior.

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Acknowledgements

The authors extend their appreciation to the Deputyship for Research & Innovation, Ministry of Education in Saudi Arabia for funding this research work through the project number 223202. In addition, M. A. A. expresses appreciation to the Deanship of Scientific Research at King Khalid University Saudi Arabia for funding through research groups program under grant number R.G.P.2/170/43

Funding

This funding was provided by Deputyship for Research & Innovation, Ministry of Education in Saudi Arabia through the project number 223202 and King Khalid University (Grant No. R.G.P.2/170/43)

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Authors and Affiliations

  1. Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan

    Jawaria Fatima, M. B. Tahir & M. Awais Rehman

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

    Mohammed A. Assiri & Muhammad Imran

  3. Physics Department, College of Science, Jouf University, P.O. Box: 2014, Sakaka, Saudi Arabia

    Meshal Alzaid

  4. Department of Mechanical Engineering, College of Engineering, Prince Sattam Bin Abdulaziz University, Al Kharj, Saudi Arabia

    Hussein Alrobei

  5. Center for Innovative Material Research, Khawaja Fareed University of Engineering and Information Technology Rahim Yar Khan, Rahim Yar Khan, 64200, Pakistan

    M. B. Tahir

Authors
  1. Jawaria Fatima
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  2. M. B. Tahir
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  3. M. Awais Rehman
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  4. Mohammed A. Assiri
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  5. Muhammad Imran
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  6. Meshal Alzaid
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  7. Hussein Alrobei
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Correspondence to Jawaria Fatima, M. B. Tahir or M. Awais Rehman.

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Fatima, J., Tahir, M.B., Rehman, M.A. et al. Structural, optical and electronic properties of novel 2D carbides and nitrides MXene based Materials: A DFT study. Opt Quant Electron 55, 576 (2023). https://doi.org/10.1007/s11082-023-04803-y

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