Large polarons in two-dimensional fullerene networks: the crucial role of anisotropy in charge transport.

The recent synthesis of a two-dimensional quasi-hexagonal-phase monolayer network of C60 molecules, known as qHPC60, holds significant promise for future semiconductor applications. However, the mechanism behind charge transport in these networks remains unknown. In this study, we developed a Holstein-Peierls Hamiltonian model to investigate charge transport in qHPC60, incorporating both local and non-local electron-phonon couplings. Our computational approach involved identifying suitable semi-empirical parameters to realize the formation of stable polarons in this material. The results unveiled the formation of stable large polarons as the primary carriers in the charge transport throughout qHPC60. To explore polaron transport properties, we conducted dynamic simulations within the picosecond time scale while subjecting the system to an external electric field. Our analysis emphasized the substantial influence of anisotropy on shaping mobile polarons, with an anisotropy coefficient of at least 50%. The polarons exhibited velocities within the acoustic regime ranging from 0.5-1.5 nm ps-1. While these velocities are comparable to those observed in high-end organic molecular crystals, they are considerably lower than those in graphene and conducting polymers. With qHPC60 possessing a semiconducting band gap of approximately 1.6 eV, our findings shed light on its potential application in flat electronics, overcoming the null-gap predicament of graphene.

On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study.

CONTEXT: Recently, a new 2D carbon allotrope named biphenylene network (BPN) was experimentally realized. Here, we use density functional theory (DFT) calculations to study its boron nitride analogue sheet's structural, electronic, and optical properties (BN-BPN). Results suggest that BN-BPN has good structural and dynamic stabilities. It also has a direct bandgap of 4.5 eV and significant optical activity in the ultraviolet range. BN-BPN Young's modulus varies between 234.4[Formula: see text]273.2 GPa depending on the strain direction. METHODS: Density functional theory (DFT) simulations for the electronic and optical properties of BN-BPN were performed using the CASTEP package within the Biovia Materials Studio software. The exchange and correlation functions are treated within the generalized gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) and the hybrid functional Heyd-Scuseria-Ernzerhof (HSE06). For convenience, the mechanical properties were carried out using the DFT approach implemented in the SIESTA code, also within the scope of the GGA/PBE method. We used the double-zeta plus polarization (DZP) for the basis set in these cases. Moreover, the norm-conserving Troullier-Martins pseudopotential was employed to describe the core electrons.

Electron-Lattice Coupling in Armchair Graphene Nanoribbons.

We report the effects of electron-lattice coupling on the charge density distribution study of armchair graphene nanoribbons (GNRs). Here, we perform a theoretical investigation explaining the unexpected electronic density states observed experimentally. By means of a tight-binding approach with electron-lattice coupling, we obtained the same characteristic pattern of charge density along the C-C bonds suggested by both scanning tunneling and transmission electron microscopic measurements. Our results suggest electronic localized states whose sizes are dependent on the GNR width. We also show that our model rescues the quasi-particle charge-transport mechanism in GNRs. The remarkable agreement with experimental evidence allows us to conclude that our model could be, in many aspects, a fundamental tool when it comes to the phenomenological understanding of the charge behavior in this kind of system.