Origin of brittle behavior of doped PbTe-based thermoelectric materials

Author:

Chepkasov Ilya V.12ORCID,Kvashnin Alexander G.1ORCID,Radina Aleksandra D.1ORCID,Matsokin Nikita A.13ORCID,Jalolov Faridun N.1ORCID,Kvashnin Dmitry G.45ORCID,Oganov Artem R.1ORCID,Dashevsky Zinovi6ORCID

Affiliation:

1. Skolkovo Institute of Science and Technology 1 , Bolshoy Boulevard 30, Bld. 1, Moscow 121205, Russian Federation

2. Katanov Khakas State University 2 , 90 Lenin pr., Abakan 655017, Russia

3. Kintech Lab Ltd. 3 , 12, 3rd Khoroshevskaya St., Moscow 123298, Russian Federation

4. Emanuel Institute of Biochemical Physics RAS 4 , 4 Kosygin Street, Moscow 119334, Russia

5. School of Chemistry and Technology of Polymer Materials, Plekhanov Russian University of Economics 5 , 36 Stremyanny Lane, Moscow 117997, Russia

6. Department of Materials Engineering, Ben-Gurion University of the Negev 6 , Beer-Sheva, Israel

Abstract

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.

Funder

Russian Science Foundation

Publisher

AIP Publishing

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