Electron Localization and Mobility in Monolayer Fullerene Networks
Artikel i vetenskaplig tidskrift, 2024

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.

electron mobility

density functional theory calculations

polarons in semiconductors

monolayer fullerene networks


Amedeo Capobianco

Universita degli Studi di Salerno

Julia Wiktor

Chalmers, Fysik, Kondenserad materie- och materialteori

Alessandro Landi

Universita degli Studi di Salerno

Francesco Ambrosio

Universita degli Studi di Salerno

Universita degli Studi della Basilicata

Andrea Peluso

Universita degli Studi di Salerno

Nano Letters

1530-6984 (ISSN) 1530-6992 (eISSN)

Vol. In Press

Atomistisk design av fotoadsorberande material

Vetenskapsrådet (VR) (2019-03993), 2020-01-01 -- 2023-12-31.


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