Research paperComputational DFTComputational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal DichalcogenidesZihao Wang, Wan-Lu Li, Shaowei Li2025·10.1103/zsmc-pd17·arXiv:2505.03187AbstractThis computational study uses density functional theory to investigate spin-orbit coupling splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides. The work shows that interface hybridization can induce measurable splitting in Zn-phthalocyanine on MoS₂ and that self-assembled molecular chains on MoS₂ can further enhance the splitting.Read more
Gas-phase Zn-phthalocyanine molecule used as a DFT reference for intrinsic SOC splitting.1 propertySimulatedZnPCStudied MaterialExpand
Gas-phase Mg-phthalocyanine molecule used as a DFT reference for intrinsic SOC splitting.No measurements recordedSimulatedMgPCStudied MaterialExpand
ZnPC adsorbed on a Mo(100) slab supercell to probe proximity-induced SOC splitting.1 propertySimulated Supercell DftZnPCStudied MaterialMoReference MaterialExpand
ZnPC adsorbed on monolayer MoS2.1 propertySimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
Self-assembled ZnPC molecular chains on monolayer MoS2.1 propertySimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
ZnPC adsorbed on monolayer MoS₂ for systematic screening of interfacial SOC splitting.2 propertiesSimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
MgPC and ZnPC on monolayer TMD substrates (MoS2, MoSe2, WS2, WSe₂) used in the systematic DFT screening.No measurements recordedSimulated Supercell DftMgPCStudied MaterialMoS₂Studied MaterialMoSe₂Studied MaterialWS₂Studied MaterialWSe₂Studied MaterialExpand
Research paperComputational DFTComputational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal DichalcogenidesZihao Wang, Wan-Lu Li, Shaowei Li2025·10.1103/zsmc-pd17·arXiv:2505.03187AbstractThis computational study uses density functional theory to investigate spin-orbit coupling splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides. The work shows that interface hybridization can induce measurable splitting in Zn-phthalocyanine on MoS₂ and that self-assembled molecular chains on MoS₂ can further enhance the splitting.Read more
Gas-phase Zn-phthalocyanine molecule used as a DFT reference for intrinsic SOC splitting.1 propertySimulatedZnPCStudied MaterialExpand
Gas-phase Mg-phthalocyanine molecule used as a DFT reference for intrinsic SOC splitting.No measurements recordedSimulatedMgPCStudied MaterialExpand
ZnPC adsorbed on a Mo(100) slab supercell to probe proximity-induced SOC splitting.1 propertySimulated Supercell DftZnPCStudied MaterialMoReference MaterialExpand
ZnPC adsorbed on monolayer MoS2.1 propertySimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
Self-assembled ZnPC molecular chains on monolayer MoS2.1 propertySimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
ZnPC adsorbed on monolayer MoS₂ for systematic screening of interfacial SOC splitting.2 propertiesSimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
MgPC and ZnPC on monolayer TMD substrates (MoS2, MoSe2, WS2, WSe₂) used in the systematic DFT screening.No measurements recordedSimulated Supercell DftMgPCStudied MaterialMoS₂Studied MaterialMoSe₂Studied MaterialWS₂Studied MaterialWSe₂Studied MaterialExpand
Research paperComputational DFTComputational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal DichalcogenidesZihao Wang, Wan-Lu Li, Shaowei Li2025·10.1103/zsmc-pd17·arXiv:2505.03187AbstractThis computational study uses density functional theory to investigate spin-orbit coupling splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides. The work shows that interface hybridization can induce measurable splitting in Zn-phthalocyanine on MoS₂ and that self-assembled molecular chains on MoS₂ can further enhance the splitting.Read more
Gas-phase Zn-phthalocyanine molecule used as a DFT reference for intrinsic SOC splitting.1 propertySimulatedZnPCStudied MaterialExpand
Gas-phase Mg-phthalocyanine molecule used as a DFT reference for intrinsic SOC splitting.No measurements recordedSimulatedMgPCStudied MaterialExpand
ZnPC adsorbed on a Mo(100) slab supercell to probe proximity-induced SOC splitting.1 propertySimulated Supercell DftZnPCStudied MaterialMoReference MaterialExpand
ZnPC adsorbed on monolayer MoS2.1 propertySimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
Self-assembled ZnPC molecular chains on monolayer MoS2.1 propertySimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
ZnPC adsorbed on monolayer MoS₂ for systematic screening of interfacial SOC splitting.2 propertiesSimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
MgPC and ZnPC on monolayer TMD substrates (MoS2, MoSe2, WS2, WSe₂) used in the systematic DFT screening.No measurements recordedSimulated Supercell DftMgPCStudied MaterialMoS₂Studied MaterialMoSe₂Studied MaterialWS₂Studied MaterialWSe₂Studied MaterialExpand
Research paperComputational DFTComputational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal DichalcogenidesZihao Wang, Wan-Lu Li, Shaowei Li2025·10.1103/zsmc-pd17·arXiv:2505.03187AbstractThis computational study uses density functional theory to investigate spin-orbit coupling splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides. The work shows that interface hybridization can induce measurable splitting in Zn-phthalocyanine on MoS₂ and that self-assembled molecular chains on MoS₂ can further enhance the splitting.Read more
Gas-phase Zn-phthalocyanine molecule used as a DFT reference for intrinsic SOC splitting.1 propertySimulatedZnPCStudied MaterialExpand
Gas-phase Mg-phthalocyanine molecule used as a DFT reference for intrinsic SOC splitting.No measurements recordedSimulatedMgPCStudied MaterialExpand
ZnPC adsorbed on a Mo(100) slab supercell to probe proximity-induced SOC splitting.1 propertySimulated Supercell DftZnPCStudied MaterialMoReference MaterialExpand
ZnPC adsorbed on monolayer MoS2.1 propertySimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
Self-assembled ZnPC molecular chains on monolayer MoS2.1 propertySimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
ZnPC adsorbed on monolayer MoS₂ for systematic screening of interfacial SOC splitting.2 propertiesSimulated Supercell DftZnPCStudied MaterialMoS₂Studied MaterialExpand
MgPC and ZnPC on monolayer TMD substrates (MoS2, MoSe2, WS2, WSe₂) used in the systematic DFT screening.No measurements recordedSimulated Supercell DftMgPCStudied MaterialMoS₂Studied MaterialMoSe₂Studied MaterialWS₂Studied MaterialWSe₂Studied MaterialExpand
