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Two-dimensional ferromagnetic (2D FM) half-metal holds great potential forquantum magnetoelectronics and spintronic devices. Here, using densityfunctional calculations and magnetic pictures, we study the electronicstructure and magnetic properties of the novel van der Waals (vdW)metal-organic framework (MOF), CrCl2(N2C4H4)2, i.e. CrCl2(pyrazine)2. Ourresults show that CrCl2(pyrazine)2 is a 2D FM half-metal, having a strongintralayer FM coupling but a much weak interlayer one due to the vdW spacing.Its spin-polarized conduction bands are formed by the pyrazine molecularorbitals and are polarized by the robust Cr3+ local spin = 3/2. These resultsagree with the recent experiments [Pedersen et al., Nature Chemistry, 2018, 10,1056]. More interestingly, CrCl2(pyrazine)2 monolayer has a strong dopingtunability of the FM half-metallicity, and the FM coupling would besignificantly enhanced by electron doping. Our work highlights a vital role ofthe organic ligand and suggests that vdW MOF is also worth exploration for new2D magnetic materials.

2D hybrid CrCl2(N2C4H4)2 with tunable ferromagnetic half-metallicity