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Thermodynamic stability of hexagonal and rhombohedral boron nitride under chemical vapor deposition conditions from van der Waals corrected first principles calculations
Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-7171-5383
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Chulalongkorn Univ, Thailand; Commiss Higher Educ, Thailand.ORCID iD: 0000-0002-6059-6833
2019 (English)In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 37, no 4, article id 040603Article in journal (Refereed) Published
Abstract [en]

Thin films of boron nitride (BN), particularly the sp(2)-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN), are interesting for several electronic applications, given the bandgaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800K and 1000-10000Pa, respectively. In this letter, the authors use the van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. The authors find that r-BN is the stable sp(2)-hybridized phase at CVD conditions, while h-BN is metastable. Thus, their calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Place, publisher, year, edition, pages
A V S AMER INST PHYSICS , 2019. Vol. 37, no 4, article id 040603
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-160062DOI: 10.1116/1.5107455ISI: 000480781300020OAI: oai:DiVA.org:liu-160062DiVA, id: diva2:1349020
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) [IS14-0027]; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; SSF through the Future Research Leaders 6 grant; Swedish Research Council (VR) [2014-6336]; Marie Sklodowska Curie Actions [INCA 600398]; Kungl. Ingenjorsvetenskapsakademiens Hans Werthen-Fond

Available from: 2019-09-06 Created: 2019-09-06 Last updated: 2019-09-06

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Pedersen, HenrikAlling, BjörnHögberg, HansEktarawong, Annop
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Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films
Inorganic Chemistry

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