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Lookup NU author(s): James Ramsey, Faiza Alhamed, Alex Christison, Professor Jon GossORCiD, Professor Patrick Briddon, Dr Mark RaysonORCiD
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
Transition metal dichalcogenides, a family of two-dimensional compounds, are of interest for a range of technological applications. MoS2, the most researched member of this family, is hexagonal, from which monolayers may be isolated. Under ambient conditions and during growth/processing, contamination by impurities can occur, of which carbon is significant due to its presence in the common growth techniques. We have performed extensive computational investigations of carbon point defects, examining substitutional and interstitial locations. Previously unreported thermodynamically stable configurations: Fourfold coordinated monocarbon and dicarbon substitutions of Mo, and a complex of carbon substitution of sulfur bound to interstitial sulfur have been identified.We find no evidence to support recent assertions that carbon defects are responsible for electrical doping of MoS2, finding all energetically favorable forms have only deep charge transition levels and would act as carrier traps. To aid in the unambiguous identification of carbon defects, we present electronic and vibrational data for comparison with spectroscopy.
Author(s): Ramsey J, Alhamed F, Christison AG, Goss JP, Briddon PR, Rayson MJ
Publication type: Article
Publication status: Published
Journal: Physical Review B
Year: 2026
Volume: 113
Issue: 16
Print publication date: 15/04/2026
Online publication date: 23/04/2026
Acceptance date: 26/03/2026
Date deposited: 19/05/2026
ISSN (print): 2469-9950
ISSN (electronic): 2469-9969
Publisher: American Physical Society
URL: https://doi.org/10.1103/wfjb-8dd2
DOI: 10.1103/wfjb-8dd2
Data Access Statement: The data that support the findings of this article are not publicly available. The data are available from the authors upon reasonable request.
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