Possible doping strategies for MoS 2 monolayers: An ab initio study

Kapildeb Dolui; Ivan Rungger; Chaitanya Das Pemmaraju; Stefano Sanvito

doi:10.1103/PhysRevB.88.075420

Possible doping strategies for MoS 2 monolayers: An ab initio study

Kapildeb Dolui, Ivan Rungger, Chaitanya Das Pemmaraju, Stefano Sanvito

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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. © 2013 American Physical Society.

Original language	English (US)
Journal	Physical Review B
Volume	88
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.88.075420
State	Published - Aug 14 2013
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This 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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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10.1103/PhysRevB.88.075420

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title = "Possible doping strategies for MoS 2 monolayers: An ab initio study",

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. {\textcopyright} 2013 American Physical Society.",

author = "Kapildeb Dolui and Ivan Rungger and {Das Pemmaraju}, Chaitanya and Stefano Sanvito",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This 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. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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doi = "10.1103/PhysRevB.88.075420",

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AU - Dolui, Kapildeb

AU - Rungger, Ivan

AU - Das Pemmaraju, Chaitanya

AU - Sanvito, Stefano

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This 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. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2013/8/14

Y1 - 2013/8/14

N2 - 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. © 2013 American Physical Society.

AB - 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. © 2013 American Physical Society.

UR - http://hdl.handle.net/10754/599345

UR - https://link.aps.org/doi/10.1103/PhysRevB.88.075420

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M3 - Article

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VL - 88

JO - Physical Review B

JF - Physical Review B

IS - 7

ER -

Possible doping strategies for MoS 2 monolayers: An ab initio study

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