Ágoston, Péter ; Albe, Karsten ; Niemann, Risto M. ; Puska, Martti J. (2009)
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO.
In: Physical Review Letters, 103 (24)
doi: 10.1103/PhysRevLett.103.245501
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
We present a comparative study of oxygen vacancies in In2O3, SnO2, and ZnO based on the hybridfunctional method within the density-functional theory (DFT). For In2O3 and SnO2, our results provide strong evidence of shallow donor states at oxygen vacancies. In comparison with the (semi)local exchange-correlation approximations in DFT, the hybrid-functional method strongly lowers the formation energy of the positive charge state and keeps that of the neutral state nearly intact. The trend is analyzed in terms of changes in lattice relaxation energies and in electron energy levels near the band gap. The existence of shallow donor states at oxygen vacancies and the consequent n-type conductivity are in line with experimental findings. The results invalidate some former theoretical interpretations based on standard DFT calculations.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2009 |
| Autor(en): | Ágoston, Péter ; Albe, Karsten ; Niemann, Risto M. ; Puska, Martti J. |
| Art des Eintrags: | Bibliographie |
| Titel: | Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO |
| Sprache: | Englisch |
| Publikationsjahr: | 11 Dezember 2009 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review Letters |
| Jahrgang/Volume einer Zeitschrift: | 103 |
| (Heft-)Nummer: | 24 |
| DOI: | 10.1103/PhysRevLett.103.245501 |
| Kurzbeschreibung (Abstract): | We present a comparative study of oxygen vacancies in In2O3, SnO2, and ZnO based on the hybridfunctional method within the density-functional theory (DFT). For In2O3 and SnO2, our results provide strong evidence of shallow donor states at oxygen vacancies. In comparison with the (semi)local exchange-correlation approximations in DFT, the hybrid-functional method strongly lowers the formation energy of the positive charge state and keeps that of the neutral state nearly intact. The trend is analyzed in terms of changes in lattice relaxation energies and in electron energy levels near the band gap. The existence of shallow donor states at oxygen vacancies and the consequent n-type conductivity are in line with experimental findings. The results invalidate some former theoretical interpretations based on standard DFT calculations. |
| Zusätzliche Informationen: | SFB 595 C2 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C2: Atomistische Computersimulationen von Defekten und deren Bewegung in Metalloxiden 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung 11 Fachbereich Material- und Geowissenschaften Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 28 Apr 2014 09:05 |
| Letzte Änderung: | 28 Apr 2014 09:05 |
| PPN: | |
| Sponsoren: | We acknowledge financial support through the SFB 595 of the DFG, DAAD and the Academy of Finland through its Center of Excellence Program (2006–11). , Discussions with Ari P. Seitsonen are acknowledged., This work was made possible by grants for computing time at CSC computing facilities in Espoo, Finland and HHLR Darmstadt as well as FZ Ju¨lich. |
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