Metallic impurities induced electronic transport in WSe2: First-principle calculations

Hongping Li, Shuai Liu, Songlei Huang, Quan Zhang, Changsheng Li, Xiaojuan Liu, Jian Meng, Yi Tian

    Research output: Contribution to journalArticlepeer-review

    11 Citations (Scopus)


    Using density functional theory calculations, we have systematically explored the effect of V, Nb and Ta impurities on the electronic transport properties of 2H-WSe2. The formation energies elucidate dopants are preferred to substitute W atoms, and the incorporation of Nb into WSe2 is most thermodynamically favorable. The crystal structures almost hold the pristine WSe2 structure-type in spite of with slightly bond relaxation. More importantly, a pronounced electronic transport behavior has realized in all doped systems, which is mainly triggered by metal impurities. Our calculation suggests chemical doping is an effective way to precisely modulate WSe2 performance for target technological applications.

    Original languageEnglish
    Pages (from-to)83-87
    Number of pages5
    JournalChemical Physics Letters
    Publication statusPublished - 2016 Aug 1


    • Electronic transport
    • First-principle calculations
    • Metallic impurity
    • WSe

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry


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