Open AccessFirst principles study on molecule doping in MoS2 monolayer
Author(s) -
Jun Liu,
Pei Liang,
Haibo Shu,
S Shuxia Tao,
Xing Song,
Qiong Wu
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.117101
Subject(s) - monolayer , molecule , materials science , doping , van der waals force , band gap , chemical physics , density functional theory , substrate (aquarium) , adsorption , conductivity , nanotechnology , computational chemistry , chemistry , organic chemistry , optoelectronics , oceanography , geology
The chemical doping of organic molecules adsorbed on MoS2 monolayers are systematically studied by using plane-wave pseudo-potential method based on the density functional theory. Our results indicate that the interaction between organic molecules and the MoS2 monolayer substrate is of van der Waals' type of force. Structure of monolayer MoS2 which adsorbs different organic molecules, exhibits indirect bandgap characteristics, and the energy band structure of monolayer MoS2 which adsorbs TTF molecules exhibits n-type conducting characteristics. However, the structures of monolayer MoS2 which adsorbs TCNQ or TCNE molecules would exhibit p-type conductivity characteristics. Thus, the results indicate that the doping type of molecules in monolayer MoS2 can be regulated by adsorbing different molecules. Results of this study may provide a theoretical basis for single-layer MoS2 transistor and guidance for it in the application.