...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 1. Thermodynamics of Elimiantion of Reacations
【24h】

DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 1. Thermodynamics of Elimiantion of Reacations

机译：从有机镓前体中化学气相沉积GaN的DFT建模。 1.消除反应的热力学

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The thermochemistry of dissociation and elimination reactions of organogallium precursors for the GaN chemical vapor deposition(CVD) is studied at the hybrid Hartree- Fock/density functional level of theory (B3L YP/pVDZ). Geometries, relative energies, vibrational frequencies of RxGaNR'x species, and their dissociation products (NRx,GaRx, x=; 1-3; (R, R' = H, CH_3) are presented. Methane elimination from the source adducts is exothermic at standard conditions, while hydrogen elimination is endothermic. Both for R = H, CH_3 elimination Teactions are predicted to be more favorable compared to dissociation into components, in contrast to the halogen containing precursors. The Ga-N bond dissociation enthalpies (kJmol-l) are the highest for R2GaNR'2 compounds (313-382), followed by RGaNR' (196-266); and for donor-acceptor complexes R_3GaNR'3 (56-100) they are the lowest. {CH3)xGaNHx isomers are more than 50 kJ mol-J lower in energy than H...GaN(CH3)x species, but the formation of Ga-H and N-H bonds is lhe thermodynamically most favorable process. Hence, the replacement of alkyl groups might be viable during the CVD process from trimethylgallium and ammonia.
机译：在混合Hartree-Fock /密度泛函理论水平（B3L YP / pVDZ）下研究了用于氮化镓化学气相沉积（CVD）的有机镓前驱体的离解和消除反应的热化学。给出了RxGaNR'x种类的几何形状，相对能量，振动频率及其解离产物（NRx，GaRx，x =; 1-3;（R，R'= H，CH_3）。从源加合物中消除甲烷是放热的在标准条件下，氢的消除是吸热的。对于R = H，CH_3的消除，与含卤素的前体相比，与离解成组分相比，预测到的阳离子更有利。Ga-N键离解焓（kJmol-1 ）对于R2GaNR'2化合物（313-382）最高，其次是RGaNR'（196-266）;对于施主-受体配合物R_3GaNR'3（56-100）最低，{CH3）xGaNHx异构体是比H ... GaN（CH3）x物种的能量低50 kJ mol-J，但形成Ga-H和NH键是热力学上最有利的过程。因此，在CVD过程中用三甲基镓和氨替代烷基是可行的。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号