Combining steady-state photo-capacitance spectra with first-principles calculations: the case of Fe and Ti in β-Ga2O3

Zimmermann, C.; Kalmann Frodason, Y.; Rønning, V.; Varley, J. B.; Vines, L.

doi:10.1088/1367-2630/ab8e5b

Title: Combining steady-state photo-capacitance spectra with first-principles calculations: the case of Fe and Ti in β-Ga2O3

Journal Article · Wed Jun 24 00:00:00 EDT 2020 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/ab8e5b· OSTI ID:1634857

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; Rønning, V.;

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In this study, we demonstrate an approach to identify defects in wide band gap semiconductors by comparing accumulatively-recorded derivative steady-state photo-capacitance (SSPC) spectra to simulations using results from first-principles calculations. Specifically, we present a method to simulate SSPC spectra which adopts inputs both from first-principles calculations and the experimental conditions. The applicability of the developed method is demonstrated using the cases of subsitutional Fe (FeGa) and Ti (TiGa) defects in β-Ga2O3. Using deep-level transient spectroscopy, we identify defect levels associated with $${\mathrm{Fe}}_{\text{GaI}}^{0/-}$$ (E A = 0.66 eV), $${\mathrm{Fe}}_{\text{GaII}}^{0/-}$$ (E A = 0.79 eV) and $${\mathrm{Ti}}_{\text{GaII}}^{+/\mathrm{0}}$$ (E A = 1.03 eV) in the β-Ga2O3 samples studied here. Accumulatively-recorded SSPC spectra reveal several defect levels labeled $${T}_{\mathrm{1}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$$–$${T}_{\mathrm{6}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$$ with onsets for optical absorption between 1.5 eV and 4.3 eV. The signature $${T}_{\mathrm{1}}^{\mathrm{E}\mathrm{F}\mathrm{G}}$$ consists of several overlapping defect signatures, and is identified as being related to $${\mathrm{Fe}}_{\text{GaI}}^{0/-}$$, $${\mathrm{Fe}}_{\text{GaII}}^{0/-}$$ and $${\mathrm{Ti}}_{\text{GaII}}^{+/\mathrm{0}}$$ by comparing measured and simulated accumulatively-recorded derivative SSPC spectra.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office; Research Council of Norway

Grant/Contract Number:: AC52-07NA27344; 251131

OSTI ID:: 1634857

Alternate ID(s):: OSTI ID: 1668493

Report Number(s):: LLNL-JRNL-806785

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Vol. 22 Journal Issue: 6; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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