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Electronic, structural, and substrate effect properties of single-layer covalent organic frameworks.

Liangbo Liang1, Pan Zhu1, Vincent Meunier1

  • 1Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.

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|May 17, 2015
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Two-dimensional covalent organic frameworks (COFs) show promise for energy applications. Their electronic properties are influenced by many-body effects and substrate interactions, impacting band gaps.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Two-dimensional covalent organic frameworks (COFs) possess high surface area, large pores, and unique structures.
  • These properties make COFs highly promising for diverse energy applications.

Purpose of the Study:

  • Investigate the electronic properties of nine COF structures, including two on hexagonal boron nitride (hBN) substrates.
  • Analyze the impact of different linker types (B-O vs. C=N) and structural features on COF electronic behavior.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Quasi-particle many-body theory using the GW approximation.
  • Image charge model for substrate interactions.

Main Results:

  • Thiophene-based COF-n (T-COF-n) structures form planar networks, while tetrakis (4-aminophenyl) porphyrin-x (TAPP-x) systems exhibit corrugation.
  • Electronic properties remain largely consistent within each COF family when altering chain molecules.
  • Many-body GW effects significantly increase band gaps; substrate presence reduces band gaps due to polarization.

Conclusions:

  • COF electronic properties are tunable through structural design and substrate interactions.
  • Understanding many-body and substrate effects is crucial for optimizing COFs in energy devices.