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First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects

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. (Publisher's Version)
In: Physical Review B, 73 (20), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021169,
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Item Type: Article
Origin: Secondary publication service
Status: Publisher's Version
Title: First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
Language: English
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.

Journal or Publication Title: Physical Review B
Journal volume: 73
Issue Number: 20
Publisher: American Physical Society
Collation: 9 Seiten
Classification DDC: 500 Naturwissenschaften und Mathematik > 530 Physik
600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > D - Component properties > Subproject D3: Function and fatigue of oxide electrodes in organic light emitting diodes
Date Deposited: 20 Apr 2022 12:12
Last Modified: 20 Apr 2022 12:12
DOI: 10.26083/tuprints-00021169
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-211696
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21169
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