Electronic Properties of Monolayer and Bulk C<sub>3</sub>N: Fully converged GW quasiparticle calculations

ORAL

Abstract

Layered carbon nitride compounds (such as g-C3N4, beta-C3N4, C2N and C3N) have long been investigated for their novel electronic and optical properties. C3N is a newly emerged semiconductor material, predicted in 2012 theoretically [1] and has recently been synthesized [2]. The electronic properties, in particular, the evolution of the electronic properties with respect to number of layers, of this material, however, have not been well understood. We have carried out fully converged quasiparticle (QP) calculations [3] for both monolayer and buk C3N with different stackings within the GW approximation. We will also discuss the importance of the convergence issue in GW calculations, especially for complex layered structures.
[1] Phys. Rev. X 2, 011003 (2012).
[2] Adv. Mater. 29, 1605625 (2017).
[3] Sci. Rep. 6, 36849 (2016).

*This work is supported in part by the National Natural Science Foundation of China (Nos. 11274222, 11628407, 51672171). Work at UB is supported by the NSF under Grant Nos. DMR-1506669 and DMREF-1626967.

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Presenters

  • Yabei Wu

    • Department of Physics, Shanghai University
    • Shanghai University
    • State Univ of New York at Buffalo

Authors

  • Yabei Wu

    • Department of Physics, Shanghai University
    • Shanghai University
    • State Univ of New York at Buffalo

  • Weiyi Xia

    • State Univ of NY - Buffalo
    • State Univ of New York at Buffalo

  • Fanhao Jia

    • Shanghai University

  • Wei Ren

    • Shanghai Univ
    • Physics, Shanghai University
    • Department of Physics, Shanghai University
    • Department of Physics, International Center of Quantum and Molecular Structures, and Materials Genome Institute, Shanghai University
    • Shanghai University

  • Peihong Zhang

    • Physics, State University of New York
    • State Univ of NY - Buffalo
    • State Univ of New York at Buffalo