Electronic and Thermoelectric Properties of Zintl 14-1-11 Compounds Computed with DFT$+$U

We present results for the electronic structure and thermoelectric properties of zinlt 14-1-11 compounds, in particular~Ca14-yYbyAlSb11-xAsx~(x $=$ 0.11, and y $=$ 0.14) and Yb14MgSb11, using DFT$+$U and Boltzmann's transport equation.~ The effect of selective substitutions at different cation, anion, and central metal sites on the electronic properties is also investigated.~ We found that selective atomic~substitution affects~the electronic structure significantly, leading in certain cases to substantial improvement of the thermoelectric properties.