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

Journal Article · · Acta Materialia
 [1];  [1];  [2];  [3];  [4];  [5];  [2];  [1];  [6]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  2. Northwestern Univ., Evanston, IL (United States)
  3. National Dong Hwa Univ. (Taiwan)
  4. National Sun Yat-sen Univ., Kaohsiung (Taiwan)
  5. National Tsing Hua Univ., Hsin-Chu (Taiwan)
  6. California Inst. of Technology (CalTech), Pasadena, CA (United States); Northwestern Univ., Evanston, IL (United States)
+ Show Author Affiliations

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. Here, 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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Revolutionary Materials for Solid State Energy Conversion (RMSSEC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Council of Taiwan
Grant/Contract Number:
SC0001054; W31P4Q-13-1-0010; AC02-05CH11231; NSC101-3113-P-008-001
OSTI ID:
1370315
Alternate ID(s):
OSTI ID: 1251475
Journal Information:
Acta Materialia, Vol. 92; Related Information: RMSSEC partners with Michigan State University (lead); University of California, Los Angeles; University of Michigan; Northwestern University; Oak Ridge National Laboratory; Ohio State University; Wayne State University; ISSN 1359-6454
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 42 works
Citation information provided by
Web of Science

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Cited By (7)

Fingerprints of native defects in monolayer PbTe journal January 2019
Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations journal October 2019
Using First-Principles Calculations in CALPHAD Models to Determine Carrier Concentration of the Binary PbSe Semiconductor journal December 2018
Nb-Implanted BaO as a Support for Gold Single Atoms journal December 2021
Unveiling a Novel, Cation-Rich Compound in a High-Pressure Pb–Te Binary System journal April 2019
Prediction of Site Preference of Implanted Transition Metal Dopants in Rock-salt Oxides journal August 2019
On the origin of precipitation of transition metals implanted in MgO journal March 2021

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Related Subjects

36 MATERIALS SCIENCE
Point defects
Thermoelectric
DFT
CALPHAD