Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2 | Zendy

Xudong Li | Zendy; Yueyue Fang | Zendy; Shunqing Wu | Zendy; Ziming Zhu | Zendy

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Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2

Author(s) -

Xudong Li,

Yueyue Fang,

Shunqing Wu,

Ziming Zhu

Publication year - 2015

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4921564

Subject(s) - monolayer , nonmetal , adsorption , transition metal , van der waals force , alkali metal , materials science , chemical physics , alkaline earth metal , inorganic chemistry , band gap , density functional theory , metal , chemistry , nanotechnology , computational chemistry , molecule , metallurgy , catalysis , organic chemistry , optoelectronics

Single adsorption of different atoms on pristine two-dimensional monolayer MoS2 have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS2. Additionally, local or long-range magnetic moments of two-dimensional MoS2 sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS2 monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application

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