1. Possible doping strategies for MoS2 monolayers: An ab initio study.
- Author
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Dolui, Kapildeb, Rungger, Ivan, Das Pemmaraju, Chaitanya, and Sanvito, Stefano
- Subjects
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MOLYBDENUM disulfide , *DENSITY functional theory , *MONOMOLECULAR films , *ACTIVATION energy , *CONDUCTION bands , *ADSORPTION (Chemistry) - Abstract
Density 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. [ABSTRACT FROM AUTHOR]
- Published
- 2013
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