Investigation of hydrogen adsorption on gallium nitride: A density functional theory study

Authors

  • Efraem C. Larenio Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • William Kevin L. Abran Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Jessiel S. Gueriba Institute of Laser Engineering, Osaka University
  • Darwin B. Putungan Institute of Mathematical Sciences and Physics, University of the Philippines Los Banos
  • Melvin John F. Empizo Institute of Laser Engineering, Osaka University
  • Nobuhiko Sarukura Institute of Laser Engineering, Osaka University
  • Alexandra B. Santos-Putungan Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

Density functional theory (DFT) calculations were performed to investigate the effects of hydrogen (H) adsorption on polar GaN (0001) surfaces terminated with gallium (Ga) and nitrogen (N) atoms. We studied the effects of different coverage of H atoms on both terminations and found that the N-terminated surface adsorbs with much larger energies compared to the Ga-terminated surface. For a 0.25 monolayer (ML) coverage, the N-terminated surface has the largest adsorption energy of −2.63 eV, and the H atom transfers around 0.40e charge to the N atom based on Bader charge analysis. It was also observed that changes in the average adsorption energy is more dramatic, implying that the N-terminated surface is more sensitive to H adsorption.

SPP2022 Proceedings cover

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Published

2022-09-26

Issue

2022: Proceedings of the 40th Samahang Pisika ng Pilipinas Physics Conference

Section

Condensed Matter Physics and Materials Science

License

By submitting their manuscript to the Samahang Pisika ng Pilipinas (SPP) for consideration, the Authors warrant that their work is original, does not infringe on existing copyrights, and is not under active consideration for publication elsewhere.
Upon acceptance of their manuscript, the Authors further agree to grant SPP the non-exclusive, worldwide, and royalty-free rights to record, edit, copy, reproduce, publish, distribute, and use all or part of the manuscript for any purpose, in any media now existing or developed in the future, either individually or as part of a collection.
All other associated economic and moral rights as granted by the Intellectual Property Code of the Philippines are maintained by the Authors.

How to Cite

[1]
“Investigation of hydrogen adsorption on gallium nitride: A density functional theory study”, Proc. SPP, vol. 40, no. 1, pp. SPP–2022, Sep. 2022, Accessed: Mar. 30, 2026. [Online]. Available: https://proceedings.spp-online.org/article/view/SPP-2022-3E-03