Structures and Mechanical and Electronic Properties of the Ti2CO2 MXene Incorporated with Neighboring Elements (Sc, V, B and N)

Ti2CO2, as the representative MXene with semiconducting characteristics and ultrahigh carrier mobility, has attracted increasing attention in material science. Herein, various Ti2CO2 alloys with Ti displaced by neighboring elements Sc and V, or C by B and N are investigated in this paper based on the first-principles density functional calculations. The structures and mechanical and electronic properties are thoroughly studied for the configurations with varying alloying atom concentrations. The choices of alloying elements play a critical role in determining the lattice parameters and layer thickness. The Sc substitutions generally increase the lattice parameter but decrease the layer thickness. In contrast, the introduction of N presents slight influence on the structural parameters. The mechanical strength shows remarkable variations by introducing the alloying elements. The maximum elastic constant c (11) is determined to be 425 GPa in (Ti0.25V0.75)(2)CO2, and the corresponding minimum value is only 104 GPa found in (Ti0.125Sc0.875)(2)CO2. With respect to the electronic properties, although B and Sc both present one less valance electron compared to their replaced elements C and Ti, it is easier to realize the p-type semiconductor in the configurations containing Sc. Both the V and N substitutions are capable of generating n-type semiconductors, but their optimal stoichiometric compositions are quite different. Among all the configurations investigated, only (Ti0.5V0.5)(2)CO2 and (Ti0.375V0.625)(2)CO2 are magnetic, with their magnetism determined to be 2.61 uB/cell and 1.52 uB/cell, respectively. Thus, the method of alloying neighboring elements provides an effective approach in manipulating the physical properties of the Ti2CO2, which might widen the possible applications of MXene materials.