Interstitial Doping in Single-layer Transition Metal Dichalcogenides: Exploring a New Dimension to Doping

  • Authors:
    Nicolas Onofrio (Hong Kong Poly), David M. Guzman (Purdue), Alejandro Strachan (Purdue)
    Publication ID:
    Publication Type:
    Received Date:
    Last Edit Date:
    2383.004 (Pennsylvania State University)


In contrast to the atomically thin graphene, the three atoms thick structure of single-layer transition metal dichalcogenides (TMDs) can potentially enable impurity interstitial in a two dimensional material. Using first principles calculations we demonstrate that interstitial sites, within the monolayer, are energetically favorable for trigonal prismatic molybdenum dichalcogenides, opening a new dimension to doping and tuning the properties of these materials. Using high-throughput density functional theory
we compare the energy of dopants adsorbed at various sites on the surface of TMDs to that at interstitial site. The screening procedure reveals an important number of interstitial dopants, increasing in number from molybdenum disulfide to diselenide and to ditelluride; interestingly, in the latter case half of the dopants tested prefer the interstitial site over adsorbed configurations. Moreover, we identify various interstitial locations depending on the dopant and the nature of the dichalcogenide host and evaluate the characteristics of the doping reaction. We propose an ensemble of doped TMDs relevant for application to electronics and we investigate their electronic structure in

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