Origin of brittle behavior of doped PbTe-based thermoelectric materials

Ilya V. Chepkasov, Alexander G. Kvashnin, Aleksandra D. Radina, Nikita A. Matsokin, Faridun N. Jalolov, Dmitry G. Kvashnin, Artem R. Oganov, Zinovi Dashevsky

Research output: Contribution to journalArticlepeer-review


Finding new efficient thermoelectric materials is a significant challenge for materials science. It is crucial to have a comprehensive understanding of material-property relationships to develop new materials successfully, given that minor structural or compositional changes can result in significant property changes. This paper extensively utilizes advanced theoretical approaches and investigates the impact of n- and p-type impurities on the mechanical characteristics of PbTe thermoelectric materials. n- and p-type doping of PbTe were studied using various techniques, including elastic tensor calculations, crystal orbital Hamilton population method, and local vibrational theory. Our findings reveal the specific ways in which doping type affects the material's mechanical properties. This information can aid researchers in optimizing PbTe doping strategies.

Original languageEnglish
Article number022104
JournalApplied Physics Letters
Issue number2
StatePublished - 8 Jan 2024

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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