Adsorption of Liquid Crystal Azo Dye Brilliant Yellow on Monolayers of Graphene and Boron Nitride

Abstract

We investigate the electronic structure of the photoisomerizable azo-containing liquid crystal dye brilliant yellow (BY) on the surfaces of graphene (G) and boron nitride (BN) through density functional theory (DFT) electronic structure calculations. Our results show that BY adsorption on both G and BN is predicted to be approximately 2.1 eV when the adsorbate is in its trans configuration and 1.6 eV in its cis configuration. Moreover, the N=N and C=C atoms of BY transfer some charge to the graphene surface in both configurations due to the large number of graphene states near the Fermi level. Conversely, there is essentially no charge transfer between the BY and BN owing to the surfaces large electronic band gap and inaccessibility of its virtual states.

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Document Details

Document Type
Technical Report
Publication Date
Oct 10, 2023
Accession Number
AD1213033

Entities

People

  • Daniel Gunlycke
  • Gloria Bazargan

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Advanced Materials
  • Band Gaps
  • Band Structures
  • Ceramic Materials
  • Charge Transfer
  • Chemical Compounds
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Density Functional Theory
  • Energy
  • Energy Bands
  • Geometry
  • Liquid Crystals
  • Materials
  • Materials Laboratories
  • Materials Science
  • Physical Chemistry
  • Subatomic Particles
  • Two Dimensional
  • Two-Dimensional Materials

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry
  • Quantum Dot Semiconductor Device Photonics and Graphene Optoelectronic Materials and THz Physics.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene