二维碳材料电子结构与光学性质的第一性原理研究

First - principles study of electronic structures and optical properties of two - dimensional carbon materials

摘要:

本文基于密度泛函理论,研究了二维碳材料石墨烯和石墨炔的电子结构和光学性质。计算结果表明石墨烯比石墨炔更稳定,在费米能级附近它们的电子态主要由C-2p态贡献；石墨烯在可见光区域是透明的并且表现出良好的非线性光学吸收特性和电导率；石墨炔的光吸收和光电导对长波下的可见光响应明显,在费米能级附近的电子跃迁,除了从价带到导带的跃迁外还存在带间跃迁。本文的结论可为二维碳材料石墨烯和石墨炔在光电器件、光催化等领域中的应用提供理论依据。

Abstract:

In this paper, the electronic structures and optical properties of two-dimensional carbonaceous graphene, graphdiyne are studied based on density functional theory (DFT). The results reveal that the graphene is more stable than the graphdiyne. In the vicinity of Fermi level, the electronic states of grapheme and graphdiyne are mainly contributed by the C-2p state. The graphene exhibited better non-linear optical absorption properties and electrical conductivity under the visible light conditions. However, graphdiyne has excellent optical absorption and electrical conductivity in the range of partial infrared light. In addition to the transition from valence-band to conduction-band, there is also the inner-band transition near the Fermi level. The conclusion can provide theoretical basis for the application of two-dimensional carbon material grapheme and graphdiyne in optoelectronic devices and photocatalysi.