Abstract
Five-sublattice and two-sublattice models have been built to describe the PbX (X=S,Te) semiconductors using the CALPHAD method. The five-sublattice model has three additional sublattices to explicitly model interstitials, electrons, and holes. The experimental literature has been critically reviewed and many high temperature carrier concentration results used in previous assessments have been shown to be unreliable. First-principle calculations for the formation energies of neutral defects and their respective ionization energies have also been incorporated into the models. The models show an improvement over previous assessments of PbTe and are the first time PbS has not been treated as a stoichiometric compound in a CALPHAD assessment.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 17-24 |
| Number of pages | 8 |
| Journal | Calphad: Computer Coupling of Phase Diagrams and Thermochemistry |
| Volume | 58 |
| DOIs | |
| State | Published - Sep 1 2017 |
Funding
The authors would like to acknowledge S. Bajaj and J. Snyder for sharing their POP files from their recent PbTe assessment. Ursula Kattner for her mentorship. The authors gratefully acknowledge thermoelectrics research at Northwestern University through the Center for Hierarchical Materials Design (CHiMaD) and financial support from the DARPA SIMPLEX program through SPAWAR (Contract #N66001-15-C-4036). M. Peters was supported by the Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program.
Keywords
- CALPHAD
- DFT
- Pb-S
- Pb-Te
- Semiconductors
- Thermoelectric
ASJC Scopus subject areas
- General Chemistry
- General Chemical Engineering
- Computer Science Applications