Tunable electronic behavior in 3d transition metal doped 2H-WSe2

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

    Research output: Contribution to journalArticlepeer-review

    4 Citations (Scopus)


    Structural and electronic properties of 3d transition metal Sc, Ti, Cr and Mn incorporated 2H-WSe2 have been systematically investigated by first-principles calculations based on density functional theory. The calculated formation energies reveal that all the doped systems are thermodynamically more favorable under Se-rich condition than W-rich condition. The geometry structures almost hold that of the pristine 2H-WSe2 albeit with slight lattice distortion. More importantly, the electronic properties have been significantly tuned by the dopants, i.e., metal and semimetal behavior has been found in Sc, Ti and Mn-doped 2H-WSe2, respectively, semiconducting nature with narrowed band gap is expected in Cr-doped case, just as that of the pristine 2H-WSe2. In particular, magnetic character is realized by incorporation of Mn impurity with a total magnetic moment of 0.96 μB. Our results suggest chemical doping is an effective way to precisely tailor the electronic structure of layered transition metal dichalcogenide 2H-WSe2 for target technological applications.

    Original languageEnglish
    Pages (from-to)295-300
    Number of pages6
    JournalPhysica E: Low-Dimensional Systems and Nanostructures
    Publication statusPublished - 2017 Mar 1


    • 2H-WSe
    • Electronic property
    • First-principles calculations
    • Metallic impurity

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Atomic and Molecular Physics, and Optics
    • Condensed Matter Physics


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