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Functionalizing Two-Dimensional Materials for Energy Applications

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Handbook of Materials Modeling

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Abstract

In this chapter, the authors have systemically reviewed the electronic properties of chemically functionalized two-dimensional (2D) materials for various applications. Hydrogenation and oxidization of graphene and silicene have been predicted to be efficient approaches to open sizable band gaps in these 2D materials, and the values of the band gaps can be tuned by varying the concentration of chemical absorbers. In this way these materials become very promising for both low-gap and large-gap energy-related applications. Modulation doping of epitaxial 2D materials via substrates provides an alternative way to enhance the dopant and carrier densities in 2D materials. Meanwhile, the carrier mobility of the host 2D materials can be largely maintained after doping. The electronic and magnetic properties of transition-metal (TM)-doped graphene and single-layer boron nitride (BN) can be effectively controlled by the choice of the TM atoms and/or the intrinsic surface defects, which make TM-doped 2D materials holding great potential for spintronic applications. Finally, the authors show that alloying could be an important way to extend the employment of 2D materials in specific energy applications.

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Authors and Affiliations

  1. Materials and Energy Division, Beijing Computational Science Research Center, Beijing, China

    Bing Huang & Su-Huai Wei

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  1. Bing Huang
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  2. Su-Huai Wei
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Correspondence to Su-Huai Wei .

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Editors and Affiliations

  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

Section Editor information

  1. Departments of Physics and Chemical Engineering, Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX, USA

    James R. Chelikowsky

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Huang, B., Wei, SH. (2018). Functionalizing Two-Dimensional Materials for Energy Applications. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_34-1

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  • DOI: https://doi.org/10.1007/978-3-319-50257-1_34-1

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  • Print ISBN: 978-3-319-50257-1

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