Band structure of graphene modulated by Ti or N dopants and applications in gas sensoring

Hong-ping Zhang, Xuegang Luo, Xiaoyan Lin, Yaping Zhang, Pingping Tang, Xiong Lu, Youhong Tang

    Research output: Contribution to journalArticlepeer-review

    24 Citations (Scopus)


    The exploration of novel sensors for NO2 detection is particularly important in material and environmental sciences. In this work, the HOMO-LUMO gap of graphene, Ti- or N-doped graphene is investigated by DFT methods. The adsorption of NO2, NO, and O2 on Ti- or N-doped graphene of different sizes is also explored. Results reveal that the interactions between gases (NO2, NO, and O2) and Ti- or N-doped graphenes is not affected by the size of graphene. The doped Ti greatly improves the interactions between gases and graphene whereas the doped N has no effect on those interactions. The HOMO- LUMO gap of Ti-doped graphene can be modulated by adsorption of the gases. The cross effect of the NO and O2 is also investigated, and it is demonstrated that Ti-doped graphene has specific interactions with NO2. Thus, Ti-doped graphene can be a candidate for NO2 sensor materials. Furthermore, doping the graphene with Ti or N improves the sensitivity of the sheets toward NO2, which can be trapped and detected by the intrinsic graphene. Efficient sensors are rationally designed to diversify their applications in environmental science and engineering.

    Original languageEnglish
    Article number6586
    Pages (from-to)224-230
    Number of pages7
    JournalJournal of Molecular Graphics and Modelling
    Issue numberArticle: 6586
    Publication statusPublished - 8 Aug 2015


    • Density functional theory
    • Doping
    • Graphene
    • HOMO-LUMO gap
    • Nitrogen dioxide (NO<inf>2</inf>)


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