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Updated: Jun 4, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
C6H6/Au(111): interface dipoles, band alignment, charging energy, and van der Waals interaction
E Abad1, Y J Dappe, J I Martínez
1Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, ES-28049 Madrid, Spain. enrique.abad@uam.es
Abstract:
We analyze the benzene/Au(111) interface taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model.
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