Electronic properties of hydrogen/fluorine adsorbed two-dimensional C568: A first-principles study

Ying Yang, Guoxuan Zhang, Yajie Zhu, Xihong Peng, Li He

    Research output: Contribution to journalArticlepeer-review

    2 Scopus citations


    Adjusting the electronic band structure of two-dimensional (2D) carbon-568 (C568) allotrope from indirect to direct can greatly expand its applications in photoelectric and optoelectronic fields. The electronic properties of C568 and the effects of surface functionalization are investigated by the first-principles density-functional theory calculations. The surface functionalization including hydrogenation/fluorination shows that the band gap of C568 can be tuned from indirect to direct under different H/F adsorption coverage. Meanwhile, the band gap of C568 is widened and the work function is enlarged gradually with the increasing coverage of H/F. The mechanism for such variation of electronic properties in C568 is analyzed by a detailed exploration of the electron charge density and wavefunction in this work.

    Original languageEnglish (US)
    Article number102067
    JournalSurfaces and Interfaces
    StatePublished - Jul 2022


    • Band gap
    • C Carbon allotrope
    • First-principles
    • Fluorination
    • Hydrogenation
    • Work function

    ASJC Scopus subject areas

    • Chemistry(all)
    • Condensed Matter Physics
    • Physics and Astronomy(all)
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films


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