First-principles study of hydrogen- and oxygen-related complexes in ScN

Rowberg, Andrew J. E.; Mu, Sai; Van de Walle, Chris G.

doi:10.1063/5.0198147

Title: First-principles study of hydrogen- and oxygen-related complexes in ScN

Journal Article · 22 March 2024 · Journal of Applied Physics

DOI: https://doi.org/10.1063/5.0198147 · OSTI ID:2371788

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Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of California, Santa Barbara, CA (United States)
Univ. of California, Santa Barbara, CA (United States); Univ. of South Carolina, Columbia, SC (United States)
Univ. of California, Santa Barbara, CA (United States)

Scandium nitride (ScN) is an attractive material for electronic applications due to its high n-type conductivity. Native defects and unintentional impurities may limit its electron concentration and reduce its mobility; therefore, it is important to control their formation and incorporation. Hydrogen and oxygen are unintentional impurities that are commonly present during growth and processing. They act as shallow donors in ScN and hence may be regarded as harmless or even favorable to achieving n-type conductivity. Here we show, using state-of-the-art first-principles calculations, that these impurities can be detrimental because they readily form complexes with scandium vacancies (V_Sc). Isolated V_Sc have relatively high formation energies and thus have low concentrations and little impact on electronic properties. However, complexes between V_Sc and either hydrogen or oxygen form more readily than the pristine vacancy and will act as both compensating and scattering centers. Our results point to the importance of controlling the incorporation of hydrogen and oxygen in ScN (and AlScN alloys) to avoid degradation of the electronic properties.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); US Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2371788

Report Number(s):: LLNL--JRNL-859041; 1089605

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 12 Vol. 135; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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