Phonon transport unveils the prevalent point defects in GaN

Abstract

Determining the types and concentrations of vacancies present in intentionally doped GaN is a notoriously difficult and long-debated problem. Here we use an unconventional approach, based on thermal transport modeling, to determine the prevalence of vacancies in previous measurements. This allows us to provide conclusive evidence of the recent hypothesis that gallium vacancies in ammonothermally grown samples can be complexed with hydrogen. Our calculations for O-doped and Mg-O co-doped samples yield a consistent picture interlinking dopant and vacancy concentration, carrier density, and thermal conductivity, in excellent agreement with experimental measurements. These results also highlight the predictive power of ab initio phonon transport modeling, and its value for understanding and quantifying defects in semiconductors.

arXiv comment5 pages, 4 figures, 1 supplementary material file

References in corpus (5)

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• Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
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Cited by in corpus (9)

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• Analytical Models of Phonon-Point Defect Scattering
• Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of semiconductor materials: the case of AlAs
• First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: the role of force-constant disorder
• Simulating lattice thermal conductivity in semiconducting materials using high-dimensional neural network potential
• Assignment of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN
• Cross-plane thermal conductivity of GaN/AlN superlattices
• Quasi-Ballistic Thermal Conduction in 6H-SiC
• Effect of local chemistry and structure on thermal transport in doped GaAs