Stability and work function of TiC$_{x}$N$_{1-x}$ alloy surfaces: Density functional theory calculations

Critical factors that control the vacuum work function of the TiC$_{x}$N$_{1-x}$ ternary system surfaces were determined using detailed density functional theory calculations. Although the work function of the most stable surfaces does vary with the alloy composition (i.e., $x $value), surface chemistry (i.e., orientation, stoichiometry, and defect density) was found to play the most important role in determining the work function value, far surpassing the impact of alloy composition on the work function. In general, Ti-deficient surfaces display larger work functions. Work function tuning may thus be effectively accomplished by controlling the surface chemistry rather than the composition.