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MXenes are a family two-dimensional transition metal carbide and nitridematerials, which often exhibit very good metallic conductivity and are thus ofgreat interest for applications in, e.g., flexible electronics,electrocatalysis, and electromagnetic interference shielding. However,surprisingly little is known about the fermiology of MXenes, i.e, the shape andsize of their Fermi-surfaces, and its effect on the material properties. Onereason for this may be that MXene surfaces are almost always covered by amixture of functional groups, and studying Fermi-surfaces of disordered systemsis cumbersome. Here, we study fermiology of four common Ti-based MXenes as afunction of the surface functional group composition. We first calculate theeffective band structures of systems with explicit mixed surfaces and observegradual evolution in the filling of the Ti-d band and resulting shift ofFermi-level. We then demonstrate that these band structures can be closelyapproximated by using pseudohydrogenated surfaces, and also compare favorablyto the experimental angle-resolved photoemission spectroscopy results. Bymodifying the pseudohydrogen charge we then proceed to plot Fermi-surfaces forall systems and extract their properties, such as the Fermi-surface area andaverage Fermi-velocity. These are in turn used to evaluate the electricalconductivity with the relaxation time fitted to experimentally measuredconductivities.

Fermiology of two-dimensional titanium carbide and nitride MXenes