Research paperComputational DFTComputed PhononTheoreticalReevaluating the electrical impact of atomic carbon impurities in MoS₂James Ramsey, Faiza Alhamed, J. P. Goss, P. R. Briddon et al.arXiv preprint·2025·10.1063/1.3318254·arXiv:2506.21115AbstractWe present density functional theory (DFT) calculations of carbon point defects in monolayer MoS2, including substitutional and interstitial configurations. Previously unreported thermodynamically stable carbon-related structures are identified, and their geometries, formation energies, electronic structures, magnetic states, and vibrational modes are compared. The work finds that energetically favorable carbon defects are deep carrier traps rather than shallow dopants, challenging claims that carbon impurities are responsible for n-type conductivity in MoS2.Read more
Pristine monolayer MoS₂ supercell used as the reference system for defect energetics and electronic structure calculations.8 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer MoS₂ supercell containing substitutional carbon at a Mo site (CMo).3 propertiesSimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Monolayer MoS₂ supercell containing a di-carbon substitution at a Mo site ((C₂)Mo).1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Monolayer MoS₂ supercell containing carbon substitution on a sulfur site (CS).1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Interstitial carbon complex in monolayer MoS₂ (CMoCi), the equilibrium form of Ci discussed in the paper.5 propertiesSimulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference MaterialExpand
Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS2, identified as a particularly stable configuration.1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference MaterialExpand
Research paperComputational DFTComputed PhononTheoreticalReevaluating the electrical impact of atomic carbon impurities in MoS₂James Ramsey, Faiza Alhamed, J. P. Goss, P. R. Briddon et al.arXiv preprint·2025·10.1063/1.3318254·arXiv:2506.21115AbstractWe present density functional theory (DFT) calculations of carbon point defects in monolayer MoS2, including substitutional and interstitial configurations. Previously unreported thermodynamically stable carbon-related structures are identified, and their geometries, formation energies, electronic structures, magnetic states, and vibrational modes are compared. The work finds that energetically favorable carbon defects are deep carrier traps rather than shallow dopants, challenging claims that carbon impurities are responsible for n-type conductivity in MoS2.Read more
Pristine monolayer MoS₂ supercell used as the reference system for defect energetics and electronic structure calculations.8 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer MoS₂ supercell containing substitutional carbon at a Mo site (CMo).3 propertiesSimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Monolayer MoS₂ supercell containing a di-carbon substitution at a Mo site ((C₂)Mo).1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Monolayer MoS₂ supercell containing carbon substitution on a sulfur site (CS).1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Interstitial carbon complex in monolayer MoS₂ (CMoCi), the equilibrium form of Ci discussed in the paper.5 propertiesSimulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference MaterialExpand
Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS2, identified as a particularly stable configuration.1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference MaterialExpand
Research paperComputational DFTComputed PhononTheoreticalReevaluating the electrical impact of atomic carbon impurities in MoS₂James Ramsey, Faiza Alhamed, J. P. Goss, P. R. Briddon et al.arXiv preprint·2025·10.1063/1.3318254·arXiv:2506.21115AbstractWe present density functional theory (DFT) calculations of carbon point defects in monolayer MoS2, including substitutional and interstitial configurations. Previously unreported thermodynamically stable carbon-related structures are identified, and their geometries, formation energies, electronic structures, magnetic states, and vibrational modes are compared. The work finds that energetically favorable carbon defects are deep carrier traps rather than shallow dopants, challenging claims that carbon impurities are responsible for n-type conductivity in MoS2.Read more
Pristine monolayer MoS₂ supercell used as the reference system for defect energetics and electronic structure calculations.8 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer MoS₂ supercell containing substitutional carbon at a Mo site (CMo).3 propertiesSimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Monolayer MoS₂ supercell containing a di-carbon substitution at a Mo site ((C₂)Mo).1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Monolayer MoS₂ supercell containing carbon substitution on a sulfur site (CS).1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Interstitial carbon complex in monolayer MoS₂ (CMoCi), the equilibrium form of Ci discussed in the paper.5 propertiesSimulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference MaterialExpand
Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS2, identified as a particularly stable configuration.1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference MaterialExpand
Research paperComputational DFTComputed PhononTheoreticalReevaluating the electrical impact of atomic carbon impurities in MoS₂James Ramsey, Faiza Alhamed, J. P. Goss, P. R. Briddon et al.arXiv preprint·2025·10.1063/1.3318254·arXiv:2506.21115AbstractWe present density functional theory (DFT) calculations of carbon point defects in monolayer MoS2, including substitutional and interstitial configurations. Previously unreported thermodynamically stable carbon-related structures are identified, and their geometries, formation energies, electronic structures, magnetic states, and vibrational modes are compared. The work finds that energetically favorable carbon defects are deep carrier traps rather than shallow dopants, challenging claims that carbon impurities are responsible for n-type conductivity in MoS2.Read more
Pristine monolayer MoS₂ supercell used as the reference system for defect energetics and electronic structure calculations.8 propertiesSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer MoS₂ supercell containing substitutional carbon at a Mo site (CMo).3 propertiesSimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Monolayer MoS₂ supercell containing a di-carbon substitution at a Mo site ((C₂)Mo).1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Monolayer MoS₂ supercell containing carbon substitution on a sulfur site (CS).1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialExpand
Interstitial carbon complex in monolayer MoS₂ (CMoCi), the equilibrium form of Ci discussed in the paper.5 propertiesSimulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference MaterialExpand
Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS2, identified as a particularly stable configuration.1 propertySimulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference MaterialExpand
