  We report a combined theoretical and experimental search for thermoelectric
materials based on semiconducting zinc antimony. Influence of three new doping
elements (sodium, potassium and boron) on the electronic properties is
investigated as well as the carrier concentration and temperature dependence of
the thermoelectric coefficients obtained through density-functional
calculations and Boltzmann transport theory. Distortion of the electron
arrangement caused by the doping elements is displayed as a deformation charge
density around the atoms. Based on the band structures, the density of states
and the transport properties, we find that the presence of Na and K in the ZnSb
matrix leads to a slightly improved p-type conductivity while the B
substitution leads to a n-type doping. Due to the stronger need of obtaining a
n-type ZnSb based material, the B0.01Zn0.99Sb structure has been transferred to
the laboratory in order to be synthesized by direct melting. The sample is
investigated by X-ray diffraction and Scanning Electron Microscopy.
