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Electronic and optical properties of surface hydrogenated armchair graphene nanoribbons: a theoretical study

机译:表面氢化扶手椅石墨烯纳米带的电子和光学性质:理论研究

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The electronic and optical properties of surface hydrogenated armchair graphene nanoribbons (H-AGNRs) are investigated by first-principle ab initio calculations with quasi-particle corrections. The variation in band gaps is scrutinized in terms of bonding characteristics and the localization of wavefunctions. Optical absorption spectra, exciton binding energies and exciton wavefunctions are investigated with the consideration of different hydrogen adsorption row positions and coverages. Instead of the traditional family effect in pristine AGNRs, we introduce an effective width model to provide a more general understanding for H-AGNRs. The calculations show that the effective width segment in H-AGNRs plays an important role in the band gaps and excitons. Moreover, the spatial distributions of the electronic and exciton wavefunctions are confined by hydrogen atoms, revealing a self-confinement pseudo quantum well.
机译:表面氢化扶手椅石墨烯纳米带(H-AGNRs)的电子和光学性质是通过第一性原理从头算与准粒子校正研究的。根据键合特性和波函数的定位来检查带隙的变化。考虑到不同的氢吸附行位置和覆盖范围,研究了光吸收光谱,激子结合能和激子波函数。代替原始AGNR中的传统家族效应,我们引入有效宽度模型来提供对H-AGNR的更一般的理解。计算表明,H-AGNRs的有效宽度段在带隙和激子中起重要作用。此外,电子和激子波函数的空间分布受到氢原子的限制,从而揭示了自约束伪量子阱。

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  • 来源
    《RSC Advances 》 |2016年第14期| 共9页
  • 作者

    Zhu Xi; Wang Min;

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  • 正文语种 eng
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