Hybrid graphene/(hexagonal-boron-nitride) systems start to play a pivotal role in the realm of two-dimensional materials for atomically thin two-dimensional integrated circuits. As a result, there is significant interest in fabricating BnNn-substituted graphene networks from the bottom-to-up to be used to as precursors in flexible two-dimensional one-atom thick electronic and optical devices. In this report, we present a piece of theoretical work dealing with the microscopic electronic dipole–dipole polarizabilities (static and dynamic) of borazine (B3N3) doped graphenes in zero and two dimensions. Polarizability is a fundamental property that describes the distortion of the electron cloud in the presence of weak static external electric fields and delivers important information about the electronic structure and spectroscopic behavior of molecules. The robust polarizability trends presented and discussed in this work point out local cyclic electron delocalization (aromaticity in rings) as the leading element that differentiates zero-dimensional B3N3 doped graphene flakes from two-dimensional B3N3 doped graphene sheets.

Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets

MASCHIO, LORENZO;CIVALLERI, Bartolomeo;
2017-01-01

Abstract

Hybrid graphene/(hexagonal-boron-nitride) systems start to play a pivotal role in the realm of two-dimensional materials for atomically thin two-dimensional integrated circuits. As a result, there is significant interest in fabricating BnNn-substituted graphene networks from the bottom-to-up to be used to as precursors in flexible two-dimensional one-atom thick electronic and optical devices. In this report, we present a piece of theoretical work dealing with the microscopic electronic dipole–dipole polarizabilities (static and dynamic) of borazine (B3N3) doped graphenes in zero and two dimensions. Polarizability is a fundamental property that describes the distortion of the electron cloud in the presence of weak static external electric fields and delivers important information about the electronic structure and spectroscopic behavior of molecules. The robust polarizability trends presented and discussed in this work point out local cyclic electron delocalization (aromaticity in rings) as the leading element that differentiates zero-dimensional B3N3 doped graphene flakes from two-dimensional B3N3 doped graphene sheets.
2017
121
1
709
722
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b10837
Otero, Nicolás; Karamanis, Panaghiotis; El-Kelany, Khaled E.; Rérat, Michel; Maschio, Lorenzo; Civalleri, Bartolomeo; Kirtman, Bernard...espandi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/1622793
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