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arXiv · 1304.8056

Ab-initio study on the possible doping strategies for MoS$_2$ monolayers

Kapildeb Dolui·Ivan Rungger·Chaitanya Das Pemmaraju·Stefano Sanvito
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Abstract

Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ 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 MoS$_2$ 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.

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Kapildeb Dolui, Ivan Rungger, Chaitanya Das Pemmaraju, Stefano Sanvito. 2013-04-30. Ab-initio study on the possible doping strategies for MoS$_2$ monolayers. https://doi.org/10.1103/physrevb.88.075420

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