University of Oulu

S. Assa Aravindh, Wei Cao, Matti Alatalo, Marko Huttula, Ab initio study of hydrogen sensing in Pd and Pt functionalized GaN [0 0 0 1] nanowires, Applied Surface Science, Volume 512, 2020, 146019, ISSN 0169-4332,

Ab initio study of hydrogen sensing in Pd and Pt functionalized GaN [0 0 0 1] nanowires

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Author: Assa Aravindh, S.1; Cao, Wei1; Alatalo, Matti1;
Organizations: 1Nano and Molecular Systems Research Unit (NANOMO), University of Oulu, Finland
Format: article
Version: accepted version
Access: open
Online Access: PDF Full Text (PDF, 1.2 MB)
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Language: English
Published: Elsevier, 2020
Publish Date: 2022-03-09


Using density functional theory based simulations, the adsorption of hydrogen on GaN nanowires with [0 0 0 1] orientation is studied with Pt and Pd functionalization. The adsorption energies show that both Pt and Pd prefer to attach to a top site above the Ga atom in the nanowire. In the pristine GaN, hydrogen attach as a molecule, while in the presence of Pt and Pd, it dissociates into atoms and adsorb through a chemical bonding. Change in Ga-N bond lengths are observed with hydrogen adsorption on the surface of the nanowire and the resultant strain as well as the charge transfer between atoms can be used as entities to understand the detection mechanism. From the electronic structure analysis, it is revealed that both Pt and Pd can be used to tune the band gap and are favorable adsorbates to enhance the hydrogen sensing properties of GaN nanowires. Pt turns out to be a more efficient adsorbate for hydrogen detection due to the lowered adsorption energies, compact Pt-H bond length and enhanced surface charge reconstruction.

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Series: Applied surface science
ISSN: 0169-4332
ISSN-E: 1873-5584
ISSN-L: 0169-4332
Volume: 512
Article number: 146019
DOI: 10.1016/j.apsusc.2020.146019
Type of Publication: A1 Journal article – refereed
Field of Science: 216 Materials engineering
114 Physical sciences
Funding: The authors gratefully acknowledge CSC – IT Center for Science, Finland for computational resources and Academy of Finland (# 311934) for funding.
Copyright information: © 2020 Elsevier B.V. All rights reserved. This manuscript version is made available under the CC-BY-NC-ND 4.0 license