Reevaluating the electrical impact of atomic carbon impurities in MoS2

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, four-fold co-ordinated mono-carbon and di-carbon 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 unambiguous identification of carbon defects, we present electronic and vibrational data for comparison with spectroscopy.

11 pages, 4 figures, 4 tables

References in corpus (7)

• Electric Field Effect in Atomically Thin Carbon Films
• Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition
• Elastic properties of freely suspended MoS2 nanosheets
• Mechanical and Electronic Properties of MoS${}_2$ Nanoribbons and Their Defects
• Van der Waals Materials for Atomically-Thin Photovoltaics: Promise and Outlook
• High-Specific-Power Flexible Transition Metal Dichalcogenide Solar Cells
• Stability of charged sulfur vacancies in 2D and bulk MoS${}_2$ from plane-wave density functional theory with electrostatic corrections

Cited by in corpus (1)

• Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS2