Theoretical and Computational Chemistry

Electron Delocalization in Single-Layer Phthalocyanine-Based Covalent Organic Frameworks: A First Principle Study

Abstract

The electron delocalization in the single-layer phthalocyanine-based covalent-organic frameworks (COFs) makes them attractive materials for semiconducting and optoelectronic applications. Moreover, their electronic and charge carrier transporting performance can be engineered via rationally designing the building units.

Content

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Supplementary material

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COFs mobility SI