Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations

被引：47

作者：

Freitas, R. R. Q. ^{[1
,2
]}

Gueorguiev, G. K. ^{[2
]}

de Brito Mota, F. ^{[1
]}

de Castilho, C. M. C. ^{[1
,3
]}

Stafstrom, S. ^{[2
]}

Kakanakova-Georgieva, A. ^{[2
]}

机构：

[1] Univ Fed Bahia, Grp Fis Superficies & Mat, Inst Fis, BR-40170115 Salvador, BA, Brazil

[2] Linkoping Univ, Dept Phys Chem & Biol, IFM, S-58183 Linkoping, Sweden

[3] Univ Fed Bahia, INCT E&A, CIENAM, BR-40170115 Salvador, BA, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 583卷

关键词：

CHEMICAL-VAPOR-DEPOSITION; MINIMUM ENERGY PATHS; GAS-PHASE CHEMISTRY; ELASTIC BAND METHOD; SAPPHIRE SUBSTRATE; EPITAXIAL-GROWTH; SADDLE-POINTS; MOVPE GROWTH; NITRIDE; FILMS;

D O I：

10.1016/j.cplett.2013.07.077

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2013 Elsevier B. V. All rights reserved.

引用

页码：119 / 124

页数：6

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