Szczegóły publikacji
Opis bibliograficzny
Self-compensating defects in $AgSbTe_{2}$ from first principles studies / W. SZCZYPKA, A. KOLEŻYŃSKI // Journal of Alloys and Compounds ; ISSN 0925-8388. — 2019 — vol. 787, s. 1136–1142. — Bibliogr. s. 1142, Abstr. — Publikacja dostępna online od: 2019-02-13
Autorzy (2)
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 120601 |
|---|---|
| Data dodania do BaDAP | 2019-06-04 |
| Tekst źródłowy | URL |
| DOI | 10.1016/j.jallcom.2019.02.082 |
| Rok publikacji | 2019 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Journal of Alloys and Compounds |
Abstract
AgSbTe2, which is an important component of high-performance thermoelectric materials such as TAGS (GeTeeAgSbTe2) or LAST (PbTeeAgSbTe2), tends to easily create VAg and SbAg defects. In this work, ab initio calculations for several structures with various compositions and ordering of these defects have been carried out. Relationship between the presence of particular defects in the system and its properties was analysed based on formation energies and classical bond valence theory. Calculated formation energies of VAg and SbAg indicated their preferable ordering and relations in a system. It was demonstrated that preferred formation of defect complex (2 VAg þ SbAg) was due to, both, charge compensation and structural reasons. Local impact of defects in a structure was described also by means of Bader's approach to the topological analysis of the total electron density. Calculations within Boltzmann theory of transport have shown beneficial influence of introduced defects on material's thermoelectric performance.
