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Title: Role of vacancies in tuning the electronic properties of Au-MoS{sub 2} contact

Understanding the electronic properties between molybdenum disulfide (MoS{sub 2}) and metal electrodes is vital for the designing and realization of nanoelectronic devices. In this work, influence of intrinsic vacancies in monolayer MoS{sub 2} on the electronic structure and electron properties of Au-MoS{sub 2} contacts is investigated using first-principles calculations. Upon formation of vacancies in monolayer MoS{sub 2}, both tunnel barriers and Schottky Barriers between metal Au and monolayer MoS{sub 2} are decreased. Perfect Au-MoS{sub 2} top contact exhibits physisorption interface with rectifying character, whereas Au-MoS{sub 2} contact with Mo-vacancy shows chemisorption interface with Ohmic character. Partial density of states and electron density of defective Au-MoS{sub 2} top contacts are much higher than those of perfect one, indicating the lower contact resistance and higher electron injection efficiency of defective Au-MoS{sub 2} top contacts. Notably, Mo-vacancy in monolayer MoS{sub 2} is beneficial to get high quality p-type Au-MoS{sub 2} top contact, whereas S-vacancy in monolayer MoS{sub 2} is favorable to achieve high quality n-type Au-MoS{sub 2} top contact. Our results provide guidelines for designing and fabrication of novel 2D nanoelectronic devices.
Authors:
; ; ; ;  [1]
  1. State Key Lab of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi, 710072 (China)
Publication Date:
OSTI Identifier:
22492279
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 7; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHEMISORPTION; DENSITY OF STATES; DIFFUSION BARRIERS; ELECTRODES; ELECTRON BEAM INJECTION; ELECTRON DENSITY; ELECTRONIC STRUCTURE; ELECTRONS; FABRICATION; GOLD; INTERFACES; MOLYBDENUM SULFIDES; N-TYPE CONDUCTORS; P-TYPE CONDUCTORS; VACANCIES