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arXiv · 2201.03672

Ferroelectrics and Photovoltaics in Endohedral Fullerenes-based van der Waals Heterostructures

Jie Li·Ruqian Wu
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Abstract

Using the density functional theory calculations, we studied the ferroelectric, electrical and optical properties of series of bias-controllable endohedral fullerenes (TM@C28, TM= Ti-Ni). The important finding is that Cr@C28 has a large electric dipole moment and an appropriate bandgap (~1.2eV) as building blocks for ferroelectric-photovoltaic materials. By sandwiching Cr@C28 molecules between two van der Waals layers, e.g., graphene or transition metal dichalcogenides, the heterostructures may have exotic ferroelectric and photovoltaic properties with high tunability and performance.

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Jie Li, Ruqian Wu. 2022-01-10. Ferroelectrics and Photovoltaics in Endohedral Fullerenes-based van der Waals Heterostructures. https://doi.org/10.1063/5.0076267

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