Impact of Anionic Substitution in YbMgSb As Compounds on the Electronic and Thermoelectric Properties.

The effects of anionic site substitution on the electronic transport properties of YbMgSb As compounds were investigated using density functional theory (DFT) with on-site Coulomb interaction correction (PBE+U). By replacing the Sb atoms at the four symmetry sites in YbMgSb with As, we found that the electronic and thermoelectric properties of the compound can be altered substantially. For most of the cases, the thermoelectric properties improve compared to the base compound YbMgSb. Substitution at the tetrahedral site (Sb2) in particular yields the highest improvement in the thermoelectric properties. Detailed insight into the electronic and structural changes caused by the selective site substitutions is also discussed.