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Electronic Properties and Applications of MXenes from Ab Initio Calculations Perspective

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2D Metal Carbides and Nitrides (MXenes)

Abstract

Chemical exfoliation of layered MAX phase compounds into novel two-dimensional transition metal carbides and nitrides, the so-called MXenes, has opened new opportunities in materials science and technology. In recent extensive theoretical studies, it has been demonstrated that MXenes containing transition metals with open d orbital shells exhibit a multitude of interesting properties because of different oxidation and spin states and a relatively large spin-orbit coupling of the transition metals. Hence, they provide an excellent platform for exploring and exploiting the internal degrees of freedom of electrons – charge, orbital, and spin – and their interplay for fundamental research and device applications. In this book chapter, we provide an insight into possibilities regarding the exfoliation of MAX phases into 2D MXenes. We then highlight the computational attempts that have been made to understand the physics and chemistry of the MXene family and to exploit their novel and unique properties for electronic and energy harvesting applications.

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Acknowledgements

M.K. and A.R. are grateful to RIKEN Advanced Center for Computing and Communication (ACCC) for the allocation of computational resources of the RIKEN supercomputer system (HOKUSAI GreatWave). Some of the calculations were also performed on Numerical Materials Simulator at NIMS. M.K. gratefully acknowledges the support by Grant-in-Aid for Scientific Research (No. 17K14804) from MEXT Japan.

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Authors and Affiliations

  1. Computational Materials Science Research Team, RIKEN Center for Computational Science (R-CCS), Kobe, Hyogo, Japan

    Mohammad Khazaei, Ahmad Ranjbar & Seiji Yunoki

  2. Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, University of Paderborn, Paderborn, Germany

    Ahmad Ranjbar

  3. Department of Physics, Shanghai Normal University, Shanghai, China

    Yunye Liang

  4. Computational Condensed Matter Physics Laboratory, RIKEN, Wako, Saitama, Japan

    Seiji Yunoki

  5. Computational Quantum Matter Research Team, RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama, Japan

    Seiji Yunoki

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  1. Mohammad Khazaei
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  3. Yunye Liang
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  4. Seiji Yunoki
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Correspondence to Mohammad Khazaei .

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  1. Department of Mechanical and Energy Engineering, Purdue School of Engineering and Technology, Indiana University-Purdue University, Indianapolis (IUPUI), Indianapolis, IN, USA

    Babak Anasori

  2. Department of Materials Science and Engineering and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA, USA

    Yury Gogotsi

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Khazaei, M., Ranjbar, A., Liang, Y., Yunoki, S. (2019). Electronic Properties and Applications of MXenes from Ab Initio Calculations Perspective. In: Anasori, B., Gogotsi, Y. (eds) 2D Metal Carbides and Nitrides (MXenes). Springer, Cham. https://doi.org/10.1007/978-3-030-19026-2_14

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