The novel 2D quasi-hexagonal phase of covalently bonded fullerene molecules (qHP C-60), the so-called graphullerene, has displayed far superior electron mobilities, if compared to the parent van der Waals three-dimensional crystal (vdW C-60). Herein, we present a comparative study of the electronic properties of vdW and qHP C-60 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 (approximate to 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 C-60 and identify its origin in the increased electronic coupling between C-60 units.
Electron Localization and Mobility in Monolayer Fullerene Networks
Capobianco, Amedeo;Landi, Alessandro
;Peluso, Andrea
2024-01-01
Abstract
The novel 2D quasi-hexagonal phase of covalently bonded fullerene molecules (qHP C-60), the so-called graphullerene, has displayed far superior electron mobilities, if compared to the parent van der Waals three-dimensional crystal (vdW C-60). Herein, we present a comparative study of the electronic properties of vdW and qHP C-60 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 (approximate to 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 C-60 and identify its origin in the increased electronic coupling between C-60 units.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.