Towards advanced complex quantum materials for spin-related applications and photo-induced heterogeneous catalysis: The case of (Fe_n)@g-CN1 (n = 2,3) and (Mn)@(g-CN1)₂

Perspective heterostructures based on Fe and Mn adatoms on 2D g-C₃N₄ films of different morphology were designed and investigated by means of DFT GGA/PBE and GGA/HSE levels of theory. Spontaneous spin polarization of g-C₃N₄ and a variety of electronic properties were theoretically investigated. It was found that GGA HSE DFT potential is suitable to describe the main properties of g-C₃N₄-based heterostructures with transition metal adatoms. It was revealed that (Mn)@(g-CN1)₂ heterostructure is a half-metal with 0.5 eV band gap in α-channel. (Fe_n)@g-CN1, n = 2,3) demonstrate different semiconducting properties which are determined by structure and number of Fe adatoms in the unit cells. The presence of several independent centers of Fe forming polyatomic clusters was stated as one of the interests in catalysis. It was found that all considered heterostructures may serve as perspective quantum materials in different spin-related applications.