Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations
2013 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 583, 119-124 p.Article in journal (Refereed) Published
First-principles calculations, which also implement the nudged elastic band (NEB) code, are performed to investigate (i) the stability of the (C2H5)(3)B:NH3 adduct formed by the initial precursor molecules triethylborane (C2H5)(3)B and ammonia NH3 in the metal-chemical-vapor-deposition (MOCVD) of hexagonal BN, and (ii) the energy barrier to the first ethane elimination through consistent unimolecular, ammonia-assisted, and adduct-assisted reaction pathways. Comparison is done with the reference case of the (CH3)(3)Al:NH3 adduct, notoriously known for its high degree of stability and reactivity, which determines an overall severe parasitic gas-phase chemical reaction mechanism in the deposition of AlN.
Place, publisher, year, edition, pages
Elsevier , 2013. Vol. 583, 119-124 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-99409DOI: 10.1016/j.cplett.2013.07.077ISI: 000324304600023OAI: oai:DiVA.org:liu-99409DiVA: diva2:656892
Funding Agencies|Swedish Foundation for International Cooperation in Research and Higher Education (STINT)|YR2009-7017|Linkoping Linnaeus Initiative on Novel Functionalized Materials (VR)||Swedish Governmental Agency for Innovation Systems (VINNOVA)||Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)||Fundacao CAPES||2013-10-172013-10-172015-03-06