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

详细信息    查看全文

• 作者：Nicolás Otero ; Panaghiotis KaramanisKhaled E. El-Kelany ; Michel RératLorenzo Maschio ; Bartolomeo Civalleri ; Bernard Kirtman
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：January 12, 2017
• 年：2017
• 卷：121
• 期：1
• 页码：709-722
• 全文大小：1049K
• ISSN：1932-7455

文摘

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 B_nN_n-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.