Ab-initio study on the possible doping strategies for MoS$_2$ monolayers
By K. Dolui, I. Rungger, C. D. Pemmaraju, Stefano Sanvito. 2013
385 citations recorded by the source corpus.
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.
Subfields: Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/2cf816fee3d29ee9b773c21f99ea96e28c345220
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In Electrical and Electronic Engineering
In Materials Chemistry
- Kai Xiao
- Wanli Zhang
- Saptarshi Das
- Long-qing Chen
- Wenxu Zhang
- Robert M. Wallace
- Mauricio Terrones
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Citations in the corpus
- Substitutional doping in 2D transition metal dichalcogenides (2020, background): “Isoelectronic doping with chalcogen elements does not induce mid-gap states but can continuously shift the band edge states and can correspondingly modulate the bandgap of the doped (or alloyed) material [32].”
- A roadmap for electronic grade 2D materials (2019, background): “27 5534–40 [246] Dolui K, Rungger I, Das Pemmaraju C and Sanvito S 2013 Possible doping strategies for MoS2 monolayers: an ab initio study Phys.”
- Two-dimensional semiconductors with possible high room temperature mobility (2014, background): “In these compounds, both hole doping and electron doping can be realized as shown by theoretical [21] and experimental [20] works.”