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Title: First-principle study of hydrogenation on monolayer MoS{sub 2}

Abstract

The structural and electronic properties of hydrogenation on 1H-MoS{sub 2} and 1T-MoS{sub 2} have been systematically explored by using density functional theory (DFT) calculations. Our calculated results indicate an energetically favorable chemical interaction between H and MoS{sub 2} monolayer for H adsorption when increasing concentration of H atoms. For 1H-MoS{sub 2}, single H atom adsorption creates midgap approaching the Fermi level which increases the n-type carrier concentration effectively. As a consequence, its electrical conductivity is expected to increase significantly. For 1T-MoS{sub 2}, H atoms adsorption can lead to the opening of a direct gap of 0.13 eV compared to the metallic pristine 1T-MoS{sub 2}.

Authors:
;  [1];  [2]; ;  [1];  [2];  [3];  [1]
  1. State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China)
  2. (China)
  3. Beijing Computational Science Research Center, Beijing 100094 (China)
Publication Date:
OSTI Identifier:
22611485
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 6; Journal Issue: 7; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; CARRIERS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; CRYSTAL STRUCTURE; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRIC CONDUCTIVITY; FERMI LEVEL; HYDROGENATION; INTERACTIONS; MOLYBDENUM SULFIDES; SILICON OXIDES

Citation Formats

Xu, Yong, Li, Yin, School of science, Beijing University of Posts and Telecommunications, Beijing 100876, Chen, Xi, Zhang, Ru, School of Ethnic Minority Education, Beijing University of Posts and Telecommunications, Beijing 102209, Zhang, Chunfang, and Lu, Pengfei, E-mail: photon.bupt@gmail.com. First-principle study of hydrogenation on monolayer MoS{sub 2}. United States: N. p., 2016. Web. doi:10.1063/1.4955430.
Xu, Yong, Li, Yin, School of science, Beijing University of Posts and Telecommunications, Beijing 100876, Chen, Xi, Zhang, Ru, School of Ethnic Minority Education, Beijing University of Posts and Telecommunications, Beijing 102209, Zhang, Chunfang, & Lu, Pengfei, E-mail: photon.bupt@gmail.com. First-principle study of hydrogenation on monolayer MoS{sub 2}. United States. doi:10.1063/1.4955430.
Xu, Yong, Li, Yin, School of science, Beijing University of Posts and Telecommunications, Beijing 100876, Chen, Xi, Zhang, Ru, School of Ethnic Minority Education, Beijing University of Posts and Telecommunications, Beijing 102209, Zhang, Chunfang, and Lu, Pengfei, E-mail: photon.bupt@gmail.com. 2016. "First-principle study of hydrogenation on monolayer MoS{sub 2}". United States. doi:10.1063/1.4955430.
@article{osti_22611485,
title = {First-principle study of hydrogenation on monolayer MoS{sub 2}},
author = {Xu, Yong and Li, Yin and School of science, Beijing University of Posts and Telecommunications, Beijing 100876 and Chen, Xi and Zhang, Ru and School of Ethnic Minority Education, Beijing University of Posts and Telecommunications, Beijing 102209 and Zhang, Chunfang and Lu, Pengfei, E-mail: photon.bupt@gmail.com},
abstractNote = {The structural and electronic properties of hydrogenation on 1H-MoS{sub 2} and 1T-MoS{sub 2} have been systematically explored by using density functional theory (DFT) calculations. Our calculated results indicate an energetically favorable chemical interaction between H and MoS{sub 2} monolayer for H adsorption when increasing concentration of H atoms. For 1H-MoS{sub 2}, single H atom adsorption creates midgap approaching the Fermi level which increases the n-type carrier concentration effectively. As a consequence, its electrical conductivity is expected to increase significantly. For 1T-MoS{sub 2}, H atoms adsorption can lead to the opening of a direct gap of 0.13 eV compared to the metallic pristine 1T-MoS{sub 2}.},
doi = {10.1063/1.4955430},
journal = {AIP Advances},
number = 7,
volume = 6,
place = {United States},
year = 2016,
month = 7
}
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