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Updated: Jun 27, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Energy alignment induced negative differential resistance: the role of hybrid states in aromatic molecular devices
Wei Fan1, R Q Zhang, A Reily Rocha
1Nano-organic Photoelectronic Laboratory, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Abstract:
Hybridization in aromatic molecules plays an important role in determining their electron transport properties. When an sp(2) bonded aromatic ring hybridizes with a carbon pair in either sp(3), sp(2), or sp form, only sp(2) and sp result in a delocalized state across the whole molecule, opening a channel for transport. At the same time negative differential resistance (NDR) is found only in the sp(2) and sp cases. An energy alignment scheme is adopted to elucidate the NDR process. This is constructed by comparing the positions of frontier molecular levels and the states of leads. It is revealed that the alignment between lead states located around the Fermi energy with the lowest unoccupied molecular orbital of the central molecule is the main cause of the NDR.
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