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Abstract
In this paper, one-photon absorption (OPA) spectrum and two-photon absorption (TPA) spectrum and its electronic excitation, charge transfer, partial density of states (PDOS) and magnetic induction current density of zigzag edge twisted bilayer graphene quantum dots (Z-TwBLG-QDs) with different twisted angles which were divide into two pattern of Moiré superlatrate (MS) are qualitativly and quantitativly analyed by using density functional theory (DFT), excited state wave function, single electron approximation, and gauge-invariant atomic orbital (GIAO) method. The inter-layer local excitation in the electronic transition and intra-layer charge transfer dominated by MS and anti-symmetric electron-hole pair density induced by PDOS are discussed. The twisted angle is decisive to the absorption spectrum, large twisted angle will lead to the red shift of the absorption spectrum. The two-photon transition shows that the twisted angle can regulate the TPA cross section and the boundary effect of Z-TwBLG-QDs in a specific wavelength range. The edge effect of two-step transition can be enhanced by MS with specific twisted angles. The physical mechanism of twisted angle regulating electron transition behavior is revealed by magnetic induction current density analysis.
Published Version
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Schedule a callMore From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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