Electron Localization and Mobility in Monolayer Fullerene Networks.
Nano Lett
; 24(27): 8335-8342, 2024 Jul 10.
Article
em En
| MEDLINE
| ID: mdl-38767281
ABSTRACT
The novel 2D quasi-hexagonal phase of covalently bonded fullerene molecules (qHP C60), the so-called graphullerene, has displayed far superior electron mobilities, if compared to the parent van der Waals three-dimensional crystal (vdW C60). Herein, we present a comparative study of the electronic properties of vdW and qHP C60 using state-of-the-art electronic-structure calculations and a full quantum-mechanical treatment of electron transfer. We show that both materials entail polaronic localization of electrons with similar binding energies (≈0.1 eV) and, therefore, they share the same charge transport via polaron hopping. In fact, we quantitatively reproduce the sizable increment of the electron mobility measured for qHP C60 and identify its origin in the increased electronic coupling between C60 units.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Nano Lett
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Itália