Implications of the edge states for the band structure of armchair graphene nanoribbons

IF 5.5 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Carbon Letters Pub Date : 2024-10-24 DOI:10.1007/s42823-024-00824-z

Michael Filatov, Anna Pomogaeva, Seung Kyu Min

引用次数: 0

Abstract

The one-electron states of (7,38) armchair graphene nanoribbon (AGNR) have been investigated in the ground and excited singlet electronic states by a multi-configuration ensemble density functional theory method. The quasiparticle energies for both electron removal and electron addition states were used to construct the electronic bands of the bulk and zigzag edge states of the ribbon. The zigzag edge states of the ribbon are dispersionless and localized at the ribbon termini. Energetically, the electron removal and electron addition edge states are separated by 2.4 eV, which is in good agreement with the experimentally measured splitting of 2.45±0.10 eV in AGNR of similar length. Excitation of the edge electrons results in a highly electrically polarized singlet excited state, where some of the delocalized bulk orbitals become confined within the structural units (anthracene), thus leading to the formation of Wannier–Stark ladder states.

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扶手椅石墨烯纳米带带结构的边缘状态

利用多组态系综密度泛函理论研究了（7,38）扶手型石墨烯纳米带（AGNR）在基态和激发态下的单电子态。利用电子移除态和电子添加态的准粒子能量，构建了条带体态和锯齿状边缘态的电子带。带的锯齿状边缘状态是无色散的，并且局限于带的末端。在能量上，电子移除和电子添加的边缘态分离了2.4 eV，这与实验测量的在相似长度的AGNR中分裂2.45±0.10 eV的结果很好地吻合。边缘电子的激发导致高度电极化的单重态激发态，其中一些离域体轨道被限制在结构单元（蒽）内，从而导致wanner - stark梯态的形成。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Carbon Letters CHEMISTRY, MULTIDISCIPLINARY-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

7.30

自引率

20.00%

发文量

118

期刊介绍： Carbon Letters aims to be a comprehensive journal with complete coverage of carbon materials and carbon-rich molecules. These materials range from, but are not limited to, diamond and graphite through chars, semicokes, mesophase substances, carbon fibers, carbon nanotubes, graphenes, carbon blacks, activated carbons, pyrolytic carbons, glass-like carbons, etc. Papers on the secondary production of new carbon and composite materials from the above mentioned various carbons are within the scope of the journal. Papers on organic substances, including coals, will be considered only if the research has close relation to the resulting carbon materials. Carbon Letters also seeks to keep abreast of new developments in their specialist fields and to unite in finding alternative energy solutions to current issues such as the greenhouse effect and the depletion of the ozone layer. The renewable energy basics, energy storage and conversion, solar energy, wind energy, water energy, nuclear energy, biomass energy, hydrogen production technology, and other clean energy technologies are also within the scope of the journal. Carbon Letters invites original reports of fundamental research in all branches of the theory and practice of carbon science and technology.