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Title: Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}

Abstract

Single adsorption of different atoms on pristine two-dimensional monolayer MoS{sub 2} 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 MoS{sub 2}. Additionally, local or long-range magnetic moments of two-dimensional MoS{sub 2} sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS{sub 2} monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

Authors:
; ;  [1];  [1];  [2]
  1. Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22488585
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 5; Journal Issue: 5; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ADSORPTION; ALKALI METALS; ALKALINE EARTH METALS; DENSITY FUNCTIONAL METHOD; DEPOSITION; EQUIPMENT; MAGNETIC MOMENTS; MOLYBDENUM SULFIDES; TRANSITION ELEMENTS; VAN DER WAALS FORCES

Citation Formats

Li, X. D., Fang, Y. M., Wu, S. Q., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn, Zhu, Z. Z., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}. United States: N. p., 2015. Web. doi:10.1063/1.4921564.
Li, X. D., Fang, Y. M., Wu, S. Q., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn, Zhu, Z. Z., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn, & Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}. United States. doi:10.1063/1.4921564.
Li, X. D., Fang, Y. M., Wu, S. Q., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn, Zhu, Z. Z., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005. Fri . "Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}". United States. doi:10.1063/1.4921564.
@article{osti_22488585,
title = {Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}},
author = {Li, X. D. and Fang, Y. M. and Wu, S. Q., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn and Zhu, Z. Z., E-mail: zzhu@xmu.edu.cn, E-mail: wsq@xmu.edu.cn and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005},
abstractNote = {Single adsorption of different atoms on pristine two-dimensional monolayer MoS{sub 2} 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 MoS{sub 2}. Additionally, local or long-range magnetic moments of two-dimensional MoS{sub 2} sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS{sub 2} monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.},
doi = {10.1063/1.4921564},
journal = {AIP Advances},
issn = {2158-3226},
number = 5,
volume = 5,
place = {United States},
year = {2015},
month = {5}
}