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Title: Decomposition of ammonia on ZrB2(0001)

Abstract

Zirconium diboride has been recently identified as a promising substrate for the growth of Group-III nitride semiconductors using reactive vapors that include ammonia as the nitrogen source. Adsorption energies and dissociation pathways of NH3 on the (0001) surface of ZrB2 were investigated using density functional theory calculations. Here, our results indicate that NH3 readily adsorbs onto the ZrB2 surface terminated with Zr and decomposes to atomic N and H with relatively small activation barriers. The resulting atomic species are found to be mobile with the computed diffusion barriers between 0.11 and 0.78 eV.

Authors:
 [1];  [2]; ORCiD logo [2];  [3]
  1. Argonne National Lab. (ANL), Argonne, IL (United States); Lake Forest College, Lake Forest, IL (United States)
  2. Univ. of Illinois, Chicago, IL (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1595942
Alternate Identifier(s):
OSTI ID: 1579267
Grant/Contract Number:  
AC02-06CH11357; CHE-1800236
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 739; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; DFT; GaN; NH3 adsorption; ZrB2; group-III nitrides

Citation Formats

Walkosz, Weronika, Manandhar, Kedar, Trenary, Michael, and Zapol, Peter. Decomposition of ammonia on ZrB2(0001). United States: N. p., 2019. Web. https://doi.org/10.1016/j.cplett.2019.136984.
Walkosz, Weronika, Manandhar, Kedar, Trenary, Michael, & Zapol, Peter. Decomposition of ammonia on ZrB2(0001). United States. https://doi.org/10.1016/j.cplett.2019.136984
Walkosz, Weronika, Manandhar, Kedar, Trenary, Michael, and Zapol, Peter. Thu . "Decomposition of ammonia on ZrB2(0001)". United States. https://doi.org/10.1016/j.cplett.2019.136984. https://www.osti.gov/servlets/purl/1595942.
@article{osti_1595942,
title = {Decomposition of ammonia on ZrB2(0001)},
author = {Walkosz, Weronika and Manandhar, Kedar and Trenary, Michael and Zapol, Peter},
abstractNote = {Zirconium diboride has been recently identified as a promising substrate for the growth of Group-III nitride semiconductors using reactive vapors that include ammonia as the nitrogen source. Adsorption energies and dissociation pathways of NH3 on the (0001) surface of ZrB2 were investigated using density functional theory calculations. Here, our results indicate that NH3 readily adsorbs onto the ZrB2 surface terminated with Zr and decomposes to atomic N and H with relatively small activation barriers. The resulting atomic species are found to be mobile with the computed diffusion barriers between 0.11 and 0.78 eV.},
doi = {10.1016/j.cplett.2019.136984},
journal = {Chemical Physics Letters},
number = C,
volume = 739,
place = {United States},
year = {2019},
month = {11}
}

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