Possible doping strategies for MoS 2 monolayers: An ab initio study
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AbstractDensity functional theory is used to systematically study the electronic properties of doped MoS2 monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional dopants at the Mo site, Nb is identified as suitable p-type dopant, while Re is the donor with the lowest activation energy. When dopants are simply adsorbed on a monolayer we find that alkali metals shift the Fermi energy into the MoS2 conduction band, making the system n type. Finally, the adsorption of charged molecules is considered, mimicking an ionic liquid environment. We find that molecules adsorption can lead to both n- and p-type conductivity, depending on the charge polarity of the adsorbed species. © 2013 American Physical Society.
CitationDolui K, Rungger I, Das Pemmaraju C, Sanvito S (2013) Possible doping strategies for MoS 2 monolayers: An ab initio study . Physical Review B 88. Available: http://dx.doi.org/10.1103/PhysRevB.88.075420.
SponsorsThis work is supported by Science Foundation of Ireland (Grant No. 07/IN.1/I945) and by CRANN. I.R. acknowledges financial support from the King Abdullah University of Science and Technology (acrab project). We thank Trinity Centre for High Performance Computing (TCHPC) for the computational resources provided.
PublisherAmerican Physical Society (APS)
JournalPhysical Review B