Two-dimensional (2D) covalent organic frameworks (COFs) with pi-conjugated cores and various linkers as building blocks have attracted great interest since their electronic properties can be tuned via topology and extent of conjugation within the 2D network. Here, we describe the results of recent density-functional theory studies combined with tight-binding modeling on a series of simple COF structures. These are specifically designed to provide a systematic understanding of geometric structure–electronic properties relationships.<br/>In particular, we focus on the correlation between the calculated electronic properties (in terms of nontrivial flat bands, highly dispersive bands, or Dirac cones) and factors such as the symmetry of the COF building blocks, the lattice structure, and the characteristics of the core frontier molecular orbitals.

Two-dimensional pi-conjugated covalent organic networks: Establishing chemical structure – electronic properties relationships

255th National Meeting (2018)

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