Calculated electron paramagnetic resonance g-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO

Dabsamut, Klichchupong; Boonchun, Adisak; Lambrecht, Walter L.

doi:10.1103/physrevmaterials.6.104609

Title: Calculated electron paramagnetic resonance g-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO

Journal Article · Fri Oct 28 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.104609· OSTI ID:1903222

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Case Western Reserve Univ., Cleveland, OH (United States); Kasetsart University, Bangkok (Thailand)
Kasetsart University, Bangkok (Thailand)
Case Western Reserve Univ., Cleveland, OH (United States)

Various defects in ZnO, focused on substitutional N_O and N₂ in various sites, O-site, interstitial and Zn-site are studied using first-principles calculations with the goal of understanding the electron paramagnetic resonance (EPR) center reported for N₂ in ZnO and substitutional N on the O-site. The g tensors are calculated using the gauge including projector augmented wave (GIPAW) method and compared with experiments. The g-tensor of the free $$N^{+}_{2}$$ and $$N^{–}_{2}$$ radicals and their various contributions within the GIPAW theory are analyzed first to provide a baseline reference for the accuracy of the method and for understanding the N₂ behavior in ZnO. Previous controversies on the site location of N₂ in ZnO for this EPR center and on the shallow or deep nature and donor or acceptor nature of this center are resolved. Here, we find that the N₂ on the Zn site is mostly zinc-vacancy like in its spin density and g-tensor, while for the O-site, a model with the N₂ axis lying in-the basal plane and the singly occupied π_g-orbital along the c axis provides good agreement with experiment. For the interstitial location, if the N₂ is not strongly interacting with the surroundings, no levels in the gap are found and hence also no possible EPR center. The calculated g-tensors for N_O and V_Zn are also found to be in good agreement with experiment. The effects of different functionals affecting the localization of the spin density are shown to affect the g-tensor values.

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Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Research Council of Thailand (NRCT)

Grant/Contract Number:: SC0008933; NRCT5-RGJ63002-028; 153/2564

OSTI ID:: 1903222

Journal Information:: Physical Review Materials, Vol. 6, Issue 10; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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