CH₄ Adsorption Probability on GaN(0001) and (000−1) during Metalorganic Vapor Phase Epitaxy and Its Relationship to Carbon Contamination in the Films

Kusaba, A., Li, G. , Kempisty, P., von Spakovsky, M. and Kangawa, Y. (2019) CH₄ Adsorption Probability on GaN(0001) and (000−1) during Metalorganic Vapor Phase Epitaxy and Its Relationship to Carbon Contamination in the Films. Materials, 12(6), 972. (doi: 10.3390/ma12060972) (PMID:30909584) (PMCID:PMC6470845)

Abstract

Suppression of carbon contamination in GaN films grown using metalorganic vapor phase epitaxy (MOVPE) is a crucial issue in its application to high power and high frequency electronic devices. To know how to reduce the C concentration in the films, a sequential analysis based on first principles calculations is performed. Thus, surface reconstruction and the adsorption of the CH4 produced by the decomposition of the Ga source, Ga(CH3)3, and its incorporation into the GaN sub-surface layers are investigated. In this sequential analysis, the dataset of the adsorption probability of CH4 on reconstructed surfaces is indispensable, as is the energy of the C impurity in the GaN sub-surface layers. The C adsorption probability is obtained based on steepest-entropy-ascent quantum thermodynamics (SEAQT). SEAQT is a thermodynamic ensemble-based, non-phenomenological framework that can predict the behavior of non-equilibrium processes, even those far from equilibrium. This framework is suitable especially when one studies the adsorption behavior of an impurity molecule because the conventional approach, the chemical potential control method, cannot be applied to a quantitative analysis for such a system. The proposed sequential model successfully explains the influence of the growth orientation, GaN(0001) and (000−1), on the incorporation of C into the film. This model can contribute to the suppression of the C contamination in GaN MOVPE.

• Item Type: Articles

Additional Information

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[grant number 16813791B]; EU Horizon 2020 [grant number 720527]; MEXT GaN R&D pr
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• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Li, Dr Guanchen
• Authors: Kusaba, A., Li, G., Kempisty, P., von Spakovsky, M., and Kangawa, Y.
• College/School: College of Science and Engineering > School of Engineering > Systems Power and Energy
• Journal Name: Materials
• Publisher: MDPI
• ISSN: 1996-1944
• Published Online: 23 March 2019
• Copyright Holders: Copyright © 2019 by the authors
• First Published: First published in Materials 12(6): 972
• Publisher Policy: Reproduced under a Creative Commons licence