Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866910929452531712 |
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| author | Wang, Zihao Li, Wan-Lu Li, Shaowei |
| author_facet | Wang, Zihao Li, Wan-Lu Li, Shaowei |
| contents | Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy elements. To enhance SOC without synthesizing new materials, we leverage interfacial interactions between molecules and transition-element-based solid-state materials. This computational study investigates SOC splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides (TMDs) using density functional theory (DFT). The enhanced SOC splitting is attributed to strong orbital hybridization at the molecule-substrate interface. Specifically, Zn-phthalocyanine (ZnPC) on monolayer MoS2 achieves a notable SOC splitting of ~8 meV. Furthermore, when ZnPC forms self-assembled chains on MoS2, the splitting increases to ~20 meV, driven by the formation of hybrid bands modulated by molecular periodicity. These findings highlight the role of interfacial and intermolecular interactions in inducing and enhancing SOC in surface-adsorbed molecules, providing a new strategy for molecular spintronic materials without complex synthetic efforts. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_03187 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides Wang, Zihao Li, Wan-Lu Li, Shaowei Materials Science Chemical Physics Computational Physics Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy elements. To enhance SOC without synthesizing new materials, we leverage interfacial interactions between molecules and transition-element-based solid-state materials. This computational study investigates SOC splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides (TMDs) using density functional theory (DFT). The enhanced SOC splitting is attributed to strong orbital hybridization at the molecule-substrate interface. Specifically, Zn-phthalocyanine (ZnPC) on monolayer MoS2 achieves a notable SOC splitting of ~8 meV. Furthermore, when ZnPC forms self-assembled chains on MoS2, the splitting increases to ~20 meV, driven by the formation of hybrid bands modulated by molecular periodicity. These findings highlight the role of interfacial and intermolecular interactions in inducing and enhancing SOC in surface-adsorbed molecules, providing a new strategy for molecular spintronic materials without complex synthetic efforts. |
| title | Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2505.03187 |