Quasiparticle electronic structure of two-dimensional heterotriangulene-based covalent organic frameworks adsorbed on Au(111)

Abstract The modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, spintronics. fabrications such devices often involve interfaces formed between COFs substrates. In this work, we employ the first-principles GW approach to accurately determine quasiparticle structure three 2D carbonyl bridged heterotriangulene-based featuring honeycomb–kagome lattice, with their ranging from a semi-metal wide-gap semiconductor. Moreover, study adsorption these on Au(111) surface characterize at heterogeneous COF/Au(111) interfaces. To reduce computational cost, apply recently developed dielectric embedding show that our results agree existing experimental measurement interfacial energy level alignment. Our calculations illustrate how many-body screening interface modulates energies shapes Dirac bands, effective masses semiconducting COFs, as well Fermi velocity semi-metallic COF.