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Published June 15, 2015 | public
Journal Article

Ab initio study of intrinsic point defects in PbTe: an insight into phase stability

Abstract

The stability of intrinsic point defects in PbTe, one of the most widely studied and efficient thermoelectric material, is explored by means of Density Functional Theory (DFT). The origin of n- and p-type conductivity in PbTe is attributed to particular intrinsic charged defects by calculating their formation energies. These DFT calculated defect formation energies are then used in the Gibbs free energy description of this phase as part of the Pb-Te thermodynamic model built using the CALPHAD method, and in the resulting phase diagram it is found that its solubility lines and non-stoichiometric range agree very well with experimental data. Such an approach of using DFT in conjunction with CALPHAD for compound semiconductor phases that exhibit very small ranges of non-stoichiometry does not only make the process of calculating phase diagrams for such systems more physical, but is necessary and critical for the assessment of unknown phase diagrams.

Additional Information

© 2015 Acta Materialia Inc. Published by Elsevier Ltd. Received 20 November 2014; revised 23 January 2015; accepted 18 March 2015; Available online 13 April 2015. Support for this work was provided by DARPA-ARO under Grant No. W31P4Q-13-1-0010, the Materials Project which is supported by Department of Energys Basic Energy Sciences program under Grant No. EDCBEE, DOE Contract DE-AC02-05CH11231, and the National Science Council of Taiwan (NSC101-3113-P-008-001). J.W.D and C.W. would like to acknowledge the Revolutionary Materials for Solid State Energy Conversion, and Energy Frontier Research Center funded by the US Department of Energy, Office of Basic Energy Sciences under Award Number DE-SC00010543. The authors acknowledge the Materials and Process Simulation Center (MSC) at Caltech, and the Chemical Engineering Cluster at Texas A&M University for providing computing resources useful in conducting the research reported in this work.

Additional details

Created:
August 22, 2023
Modified:
October 23, 2023