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

TL;DR

This study uses density functional theory to explore ferroelectric and photovoltaic properties of endohedral fullerenes-based heterostructures, highlighting Cr@C28 as a promising component for tunable ferroelectric-photovoltaic devices.

Contribution

It introduces a new class of heterostructures with tunable ferroelectric and photovoltaic properties based on endohedral fullerenes and layered materials.

Findings

Cr@C28 has a large electric dipole moment and suitable bandgap.

Heterostructures with Cr@C28 exhibit high tunability and performance.

Potential for novel ferroelectric-photovoltaic applications.

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.