期刊
ACS NANO
卷 11, 期 10, 页码 9989-9996出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsnano.7b04162
关键词
transition metal dichalcogenides; 2D materials; ab initio calculations; electronic structure; defects
类别
资金
- NSF/AFOSR EFRI 2-DARE [EFMA-1433459]
- Center for Advancing Electronics Dresden (cfaed)
- cfaed Inspire Grant
- Initiative and Networking Funds of the President of the Helmholtz Association via the W3 Programme
- NUST MISis [K3-2017-064]
- Directorate For Engineering
- Emerging Frontiers & Multidisciplinary Activities [1433459] Funding Source: National Science Foundation
Using ab initio density functional theory calculations, we characterize changes in the electronic structure of MoS2 monolayers introduced by missing or additional adsorbed sulfur atoms. We furthermore identify the chemical and electronic function of substances that have been reported to reduce the adverse effect of sulfur vacancies in quenching photoluminescence and reducing electronic conductance. We find that thiol-group-containing molecules adsorbed at vacancy sites may reinsert missing sulfur atoms. In the presence of additional adsorbed sulfur atoms, thiols may form disulfides on the MoS2 surface to mitigate the adverse effect of defects.
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