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

Authors

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

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Article ID

SPP-2022-3E-03

Section

Condensed Matter Physics and Materials Science

Published

2022-09-26

How to Cite

[1]
EC Larenio, WKL Abran, JS Gueriba, DB Putungan, MJF Empizo, N Sarukura, and AB Santos-Putungan, Investigation of hydrogen adsorption on gallium nitride: A density functional theory study, Proceedings of the Samahang Pisika ng Pilipinas 40, SPP-2022-3E-03 (2022). URL: https://proceedings.spp-online.org/article/view/SPP-2022-3E-03.