Citation: Xiaoyan Li, Qing Liu, Yufu Zhong, Peiyan Luo, Yanli Zeng. Theoretical Study on the Conductivity Differences between Graphene and Hexagonal Boron Nitride[J]. University Chemistry, ;2024, 39(1): 364-368. doi: 10.3866/PKU.DXHX202307033 shu

Theoretical Study on the Conductivity Differences between Graphene and Hexagonal Boron Nitride

College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050024, China

Corresponding author: Yanli Zeng, yanlizeng@hebtu.edu.cn
Received Date: 12 July 2023

Graphene and hexagonal boron nitride (h-BN) are isoelectronic materials. Depite their similar structures, they exhibit stark differences in electrical conductivities. Graphene is an excellent conductivity, while h-BN is an insulator. Based on the quantum chemistry calculations, the electronic structures of model molecules, C₂₄H₁₂ and B₁₂N₁₂H₁₂, have been studied by the topological analysis of electron density, natural bond orbital analysis, nucleus-independent chemical shift, and magnetic induced current density analysis. The study provides theoretical explanations for the conductivity differences between graphene and h-BN. These findings can enhance students' understanding of the fundametal concepts such as isoelectronic species, localization and delocalized π bond.
- Graphene,
- Hexagonal boron nitride,
- Electrical conductivity
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