Electron Localization and Mobility in Monolayer Fullerene Networks
Amedeo Capobianco1, Julia Wiktor2, Alessandro Landi1
1Dipartimento di Chimica e Biologia Adolfo Zambelli, Università di Salerno, Via Giovanni Paolo II, I-84084 Fisciano (SA), Italy.
Nano Letters
|May 20, 2024
Summary
The novel graphullerene (qHP C60) shows higher electron mobility than traditional fullerene crystals (vdW C60) due to enhanced electronic coupling, despite similar polaron localization.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Physical Chemistry
Background:
- Fullerene (C60) crystals exhibit unique electronic properties.
- The 2D quasi-hexagonal phase (qHP C60) offers potential for advanced electronic applications.
Purpose of the Study:
- To compare the electronic properties of qHP C60 and van der Waals C60 (vdW C60).
- To elucidate the charge transport mechanisms in both fullerene phases.
- To identify the origins of enhanced electron mobility in qHP C60.
Main Methods:
- State-of-the-art electronic-structure calculations.
- Full quantum-mechanical treatment of electron transfer.
- Comparative analysis of polaronic localization and electronic coupling.
Main Results:
- Both vdW C60 and qHP C60 exhibit polaronic electron localization with similar binding energies (≈0.1 eV).
- Charge transport in both materials occurs via polaron hopping.
- qHP C60 demonstrates significantly increased electron mobility compared to vdW C60.
Conclusions:
- The enhanced electron mobility in qHP C60 originates from increased electronic coupling between C60 units.
- The study quantitatively explains the superior performance of graphullerene for electron transport.
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