Szczegóły publikacji
Opis bibliograficzny
First principles studies of $Fe-doped$ $Cu_{2}S$ – theoretical investigation / Andrzej MIKUŁA, Andrzej KOLEŻYŃSKI // Solid State Ionics ; ISSN 0167-2738. — 2019 — vol. 334, s. 36–42. — Bibliogr. s. 42, Abstr.
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Dane bibliometryczne
| ID BaDAP | 120119 |
|---|---|
| Data dodania do BaDAP | 2019-02-25 |
| Tekst źródłowy | URL |
| DOI | 10.1016/j.ssi.2019.02.001 |
| Rok publikacji | 2019 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Solid State Ionics |
Abstract
Copper sulfide (Cu 2 S) belongs to Cu-based superionic conductors characterized by high thermoelectric performance, particularly in high-temperature range (700–1000 K). In recent years, the Figure of merit (ZT parameter) of 1.5–2.0 has been recorded for these materials making them extremely attractive from the application point of view. The problem pose a relatively low durability of Cu 2 S based materials caused by excessive migration of copper ions. One of the possible solutions may be the introduction of ions (e.g. Fe 2+ ) into Cu 2 S structure, which could stop this excessive migration. Such approach seems appropriate, because of the good stability of another Cu-based thermoelectric materials, namely Cu 5 FeS 4 (sulfide bornite, cubic structure) or CuFeS 2 (chalcopiryte, tetrahedral structure) which however, are characterized by much worse thermoelectric properties. The aim of this study was to check whether it is possible to introduce a small amount of iron into bulk Cu 2 S structure and to investigate the stability and the influence of such doping on chosen properties of resulting material. Based on ab initio calculations (Wien2k package), the expected properties of the material with different content and different site occupied by Fe admixture were estimated. The results indicate that Fe-doped Cu 2 S should reduce the excessive migration of Cu ions without significant deteriorating its thermoelectric properties. On the other hand, it seems more probable that the Fe do not substitute copper ions in Cu 2 S structure, but the sulfide bornite (Cu 5 FeS 4 ) phase or any other Cu-Fe-S phase with separate iron sublattice will be created. © 2019 Elsevier B.V.
