Erhart, Paul ; Albe, Karsten ; Klein, Andreas (2022)
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
In: Physical Review B, 73 (20)
doi: 10.26083/tuprints-00021169
Artikel, Zweitveröffentlichung, Verlagsversion
Kurzbeschreibung (Abstract)
Density-functional theory (DFT) calculations of intrinsic point defect properties in zinc oxide were performed in order to remedy the influence of finite-size effects and the improper description of the band structure. The generalized gradient approximation (GGA) with empirical self-interaction corrections (GGA+U) was applied to correct for the overestimation of covalency intrinsic to GGA-DFT calculations. Elastic as well as electrostatic image interactions were accounted for by application of extensive finite-size scaling and compensating charge corrections. Size-corrected formation enthalpies and volumes as well as their charge state dependence have been deduced. Our results partly confirm earlier calculations but reveal a larger number of transition levels: (1) For both the zinc interstitial as well as the oxygen vacancy, transition levels are close to the conduction band minimum. (2) The zinc vacancy shows a transition rather close to the valence band maximum and another one near the middle of the calculated band gap. (3) For the oxygen interstitials, transition levels occur both near the valence band maximum and the conduction band minimum.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2022 |
| Autor(en): | Erhart, Paul ; Albe, Karsten ; Klein, Andreas |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects |
| Sprache: | Englisch |
| Publikationsjahr: | 2022 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 73 |
| (Heft-)Nummer: | 20 |
| Kollation: | 9 Seiten |
| DOI: | 10.26083/tuprints-00021169 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/21169 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichungsservice |
| Kurzbeschreibung (Abstract): | Density-functional theory (DFT) calculations of intrinsic point defect properties in zinc oxide were performed in order to remedy the influence of finite-size effects and the improper description of the band structure. The generalized gradient approximation (GGA) with empirical self-interaction corrections (GGA+U) was applied to correct for the overestimation of covalency intrinsic to GGA-DFT calculations. Elastic as well as electrostatic image interactions were accounted for by application of extensive finite-size scaling and compensating charge corrections. Size-corrected formation enthalpies and volumes as well as their charge state dependence have been deduced. Our results partly confirm earlier calculations but reveal a larger number of transition levels: (1) For both the zinc interstitial as well as the oxygen vacancy, transition levels are close to the conduction band minimum. (2) The zinc vacancy shows a transition rather close to the valence band maximum and another one near the middle of the calculated band gap. (3) For the oxygen interstitials, transition levels occur both near the valence band maximum and the conduction band minimum. |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-211696 |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 530 Physik 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften und Maschinenbau |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Oberflächenforschung DFG-Sonderforschungsbereiche (inkl. Transregio) DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C2: Atomistische Computersimulationen von Defekten und deren Bewegung in Metalloxiden DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > D - Bauteileigenschaften DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > D - Bauteileigenschaften > Teilprojekt D3: Funktion und Ermüdung oxidischer Elektroden in organischen Leuchtdioden |
| Hinterlegungsdatum: | 20 Apr 2022 12:12 |
| Letzte Änderung: | 21 Apr 2022 05:18 |
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