A study of predominated pathway of initial processes in chemical vapor deposition of silicon-carbide from methyltrichlorosilane and hydrogen system

Xin Wang, Yanli Wang, Yan Liu, Kehe Su, Qingfeng Zeng, Laifei Cheng, Litong Zhang

科研成果: 书/报告/会议事项章节会议稿件同行评审

摘要

The initial pathways in the CVD process of preparing silicon carbides with CH 3SiCl 3-H 2 precursors was searched theoretically, which involves 21 well-defined transition states. The geometries of the species were optimized by employing the B3PW91/6-311G(d,p) method. The energy barriers and the reaction energies were evaluated with the accurate model chemistry method at G3(MP2) level after a non-dynamical electronic correlation detection. The heat capacities and entropies were obtained with statistical thermodynamics. The Gibbs free energies at 298.15 K and 1200 K for all the possible elementary reactions, including both direct decomposition and the radical attacking dissociations for MTS were reported. The energies at any temperature could be derived classically by using the analytical heat capacities. It was found that the free radical reactions have clearly kinetic ascendency to be the most efficient decomposition pathway.

源语言英语
主期刊名Future Material Research and Industry Application, FMRIA 2011
665-670
页数6
DOI
出版状态已出版 - 2012
活动2011 SSITE International Conference on Future Material Research and Industry Application, FMRIA 2011 - Macau, 中国
期限: 1 12月 20112 12月 2011

出版系列

姓名Advanced Materials Research
455-456
ISSN(印刷版)1022-6680

会议

会议2011 SSITE International Conference on Future Material Research and Industry Application, FMRIA 2011
国家/地区中国
Macau
时期1/12/112/12/11

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