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Reevaluating the electrical impact of atomic carbon impurities in MoS2

James Ramsey1, Faiza Alhamed1,2, Alexander G. Christison1, J. P. Goss1, P. R. Briddon1, and M. J. Rayson1

  • 1School of Mathematics, Statistics and Physics, Newcastle University, Newcastle upon Tyne, NE1 7RU, United Kingdom
  • 2College of Science and Arts, Najran University, Najran 66462, Saudi Arabia

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Phys. Rev. B 113, 165424 – Published 23 April, 2026

DOI: https://doi.org/10.1103/wfjb-8dd2

Abstract

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.

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Phys. Rev. B 113, 165424– Published 23 April, 2026
  • Received 26 June 2025
  • Revised 19 February 2026
  • Accepted 26 March 2026
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