Comparative study of the Zn1-Cd Sb and (Zn1-Cd )13Sb10 solid solution series

Comparison of the (Zn 1- z Cd z ) 13 Sb 10 and Zn 1- x Cd x Sb series allows better understanding of changes in the transport properties brought by the Cd substitution. Incorporation of a single dopant affects charge transport properties non-monotonously, and these changes are likely dependent on the intrinsic properties of the main phase. The dominant phonon scattering pathway in both solution series remains the Umklapp process even when the Zn:Cd ratio is 1:1, contrary to the expected point defect scattering. Lastly, the electron localization function (ELF) calculations suggested that the bonding character in ZnSb and Zn 13 Sb 10 is well-described using the Zintl-Klemm concept, as a mix of covalent and ionic interactions. This work presents our findings in the thermoelectric properties in (Zn,Cd) 13 Sb 10 and (Zn,Cd)Sb solid-solution series, under the lens of the structural chemistry and atomic interactions. • Properties of (Zn,Cd)Sb and (Zn,Cd) 13 Sb 10 solutions were explored and compared. • Replacement of Cd for Zn resulted in non-monotonous changes in the charge transport properties. • Umklapp process remains to be the dominant phonon scattering mechanism in all the samples even in the presence of the significant atomic disorder. • ELF suggests Zintl-Klemm formalism as an accurate bonding picture of Zn–Sb phases.