Electronic and magnetic properties of CoPc and FePc molecules on graphene: the substrate, defect, and hydrogen adsorption effects

Literature Information

Publication Date 2019-02-12
DOI 10.1039/C8CP07091A
Impact Factor 3.676
Authors

Xiaoguang Li, Jinlong Yang


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Abstract

Transition metal phthalocyanines (TMPcs) are particularly appealing for spintronic processing and data storage devices due to their structural simplicity and functional flexibility. To realize effective control of the spins in TMPc-based systems, it is necessary to quantify how the structural and chemical environment of the molecule affects its spin center. Herein we perform a detailed investigation of the electronic and spintronic properties of vertically stacked heterostructures formed by CoPc or FePc adsorbed on a monolayer of graphene under the influences of the gold substrate, vacancies in graphene, and extra atomic hydrogen coordination on the TMPc. By using density functional theory (DFT), we reveal that both the TMPc molecules prefer the carbon-top position on graphene, and the existence of the Au substrate enhances the stability of the adsorption, while this enhanced adsorption will not modify the molecular magnetism, keeping it the same value as in the free standing case. Moreover, with the aid of a combination of DFT and ab initio wavefunction-based calculations, our results indicate that the magnetic anisotropy of the FePc–graphene complex can be actively tuned by the Au substrate. Our calculations also show that defects in graphene including single and double vacancies can modify the magnetism of these heterostructures. In particular, the spin state of FePc can be tuned from S = 1 to S = 2 with such defect engineering. Further spin state tunability can be achieved from a hydrogenation process, with the coordination of one extra hydrogen on the Co-top site for CoPc and the pyridinic N site for FePc, respectively, tuning their spin states from S = 1/2 to S = 0 and from S = 1 to S = 2. These findings may prove to be instrumental for rational design of future molecular spintronics devices integrated with two-dimensional materials.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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