Tuning electronic properties of transition-metal dichalcogenides via defect charge
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Published version
Author(s)
Lischner, JC
Mostofi, AA
Aghajanian, Martik
Type
Journal Article
Abstract
Defect engineering is a promising route for controlling the electronic properties of monolayer transition-metal dichalcogenide (TMD) materials. Here, we demonstrate that the electronic structure of MoS2 depends sensitively on the defect charge, both its sign and magnitude. In particular, we study shallow bound states induced by charged defects using large-scale tight-binding simulations with screened defect potentials and observe qualitative changes in the orbital character of the lowest lying impurity states as function of the impurity charge. To gain further insights, we analyze the competition of impurity states originating from different valleys of the TMD band structure using effective mass theory and find that impurity state binding energies are controlled by the effective mass of the corresponding valley, but with significant deviations from hydrogenic behaviour due to unconventional screening of the defect potential.
Date Issued
2018-09-11
Date Acceptance
2018-08-22
Citation
Scientific Reports, 2018, 8
ISSN
2045-2322
Publisher
Nature Publishing Group
Journal / Book Title
Scientific Reports
Volume
8
Copyright Statement
© The Author(s) 2018. This article is licensed under a Creative Commons Attribution 4.0 International
License, which permits use, sharing, adaptation, distribution and reproduction in any medium or
format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Cre-
ative Commons license, and indicate if changes were made. The images or other third party material in this
article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the
material. If material is not included in the article’s Creative Commons license and your intended use is not per-
mitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the
copyright holder. To view a copy of this license, visit
http://creativecommons.org/licenses/by/4.0/
License, which permits use, sharing, adaptation, distribution and reproduction in any medium or
format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Cre-
ative Commons license, and indicate if changes were made. The images or other third party material in this
article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the
material. If material is not included in the article’s Creative Commons license and your intended use is not per-
mitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the
copyright holder. To view a copy of this license, visit
http://creativecommons.org/licenses/by/4.0/
Sponsor
Engineering and Physical Sciences Research Council
Grant Number
EP/L015579/1
Subjects
Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
IMPURITY STATES
SEMICONDUCTORS
NANOSTRUCTURES
MONOLAYER
MOS2
PARTICLE
DEVICES
FILMS
Publication Status
Published
Article Number
ARTN 13611