Theoretical realization of two-dimensional M3(C6X6)2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) metal-organic frameworks

Two-dimensional (2D) conductive metal-organic framework (MOF) lattices have recently gained remarkable attentions because of their outstanding application prospects. Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M₃(C₆X₆)₂ (X = NH, O, S). Motivated by the recent experimental advance in the fabrication of Cu-HHB, we conducted extensive first-principles simulations to explore the thermal stability, mechanical properties and electronic characteristics of M₃(C₆X₆)₂ (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) monolayers. First-principles results confirm that all considered 2D porous lattices are thermally stable at high temperatures over 1500 K. It was moreover found that these novel 2D structures can exhibit linear elasticity with considerable tensile strengths, revealing their suitability for practical applications in nanodevices. Depending on the metal and chalcogen atoms in M₃(C₆X₆)₂ monolayers, they can yield various electronic and magnetic properties, such as; magnetic semiconducting, perfect half metallic, magnetic and nonmagnetic metallic behaviors. This work highlights the outstanding physics of M₃(C₆X₆)₂ 2D porous lattices and will hopefully help to expand this conductive MOF family, as promising candidates to design advanced energy storage/conversion, electronics and spintronics systems.