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Stoliaroff, A., Latouche, C. & Jobic, S. (2019) Versatile electrical behavior of 1T-TiS2 elucidated from a theoretical study. Physical Review B, 99 165122.
Added by: Richard Baschera (2019-05-06 15:27:40) Last edited by: Richard Baschera (2019-05-06 15:28:26) |
| Type de référence: Article DOI: 10.1103/PhysRevB.99.165122 Clé BibTeX: Stoliaroff2019a Voir tous les détails bibliographiques  |
Catégories: MIOPS Créateurs: Jobic, Latouche, Stoliaroff Collection: Physical Review B |
Consultations : 1/465
Indice de consultation : 5% Indice de popularité : 1.25% |
| Résumé |
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Herein we report the formation energies of native point defects in 1T-TiS2 material. In the present study we used one of the most refined models, e.g., a global hybrid density functional with dispersion corrections for all the calculations. The stability domain of 1T-TiS2 was thoroughly investigated. We demonstrate unambiguously that the most stable defect is titanium interstitial in octahedral site in the van der Waals gap. Indeed, this simple defect can explain the distinguishable electric behavior of TiS2 reported in the litterature, i.e., nondegenerated semiconductor (SC) or semimetal (SM) depending on the synthesis conditions. Simulated defect concentrations vs synthesis temperature are also provided and the SC-SM transition is discussed.
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