Atomic structures and electronic properties of 2 H-NbSe2: The impact of Ti doping

Hongping Li, Lin Chen, Kun Zhang, Jiaqing Liang, Hua Tang, Changsheng Li, Xiaojuan Liu, Jian Meng, Zhongchang Wang

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    10 Citations (Scopus)


    Layered transition metal dichalcogenides have aroused renewed interest as electronic materials, yet their electronic performances could be modified by chemical doping. Here, we perform a systematic first-principles calculation to investigate the effect of Ti doping on atomic structure and electronic properties of the 2H-NbSe2. We consider a total of three possible Ti-doping models and find that both the substitution and intercalated models are chemically preferred with the intercalation model being more favorable than the substitution one. Structural analyses reveal a slight lattice distortion triggered by Ti doping, but the original structure of 2H-NbSe2 is maintained. We also observe an expansion of c axis in the substituted model, which is attributed to the reduced van der Waals interaction arising from the increased Se-Se bond length. Our calculations also predict that the electron transport properties can be enhanced by the Ti doping, especially for the Ti-intercalated 2H-NbSe2, which should be beneficial for the realization of superconductivity. Furthermore, the covalence element is found in the Ti-Se bonds, which is ascribed to the hybridization of Ti 3d and Se 4p orbitals. The findings indicate that doping of transition metals can be regarded as a useful way to tailor electronic states so as to improve electron transport properties of 2H-NbSe2.

    Original languageEnglish
    Article number103709
    JournalJournal of Applied Physics
    Issue number10
    Publication statusPublished - 2014 Sept 14

    ASJC Scopus subject areas

    • Physics and Astronomy(all)


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