Combining Experiment and Computation to Control Doping in Thermoelectric Materials

The structural evolution along the alloy between the ordered vacancy compound Hg2GeTe4 and Cu2HgGeTe4 was quantified as this alloy space is correlated with major changes in the carrier concentration. The alloy shows strong local ordering despite four distinct cationic species (Cu, Ge, Hg, vacancies) at high concentration. Further, the results indicated that the CuHg defects are driving the carrier concentration in the Cu2xHg2−xGeTe4 alloy

Elif Ertekin, Eric Toberer, Michael Toney

The transformation from Hg2GeTe4 to Cu2HgGeTe4 was studied through defect calculations and resonant X-ray diffraction; these efforts identified the presence of local ordering of defects along the alloy continuum and the impact of this local ordering on the carrier concentration and dopability.

Designing Materials to Revolutionize and Engineer our Future (DMREF)