化工学报 ›› 2020, Vol. 71 ›› Issue (7): 3000-3008.DOI: 10.11949/0438-1157.20191354

• 热力学 • 上一篇    下一篇

p型掺杂剂Cp2Mg在MOCVD气相中的反应机理研究

张红(),唐留   

  1. 江苏大学能源与动力工程学院,江苏 镇江 212013
  • 收稿日期:2019-11-08 修回日期:2020-04-06 出版日期:2020-07-05 发布日期:2020-07-05
  • 通讯作者: 张红
  • 作者简介:张红(1979—),女,博士,讲师,thornbird05@126.com
  • 基金资助:
    国家自然科学基金项目(61474058);江苏省研究生创新计划项目(KYCX18_2244)

Study on reaction mechanism of p-type dopant Cp2Mg in MOCVD gas phase

Hong ZHANG(),Liu TANG   

  1. School of Energy and Power Engineering, Jiangsu University, Zhenjiang 212013, Jiangsu, China
  • Received:2019-11-08 Revised:2020-04-06 Online:2020-07-05 Published:2020-07-05
  • Contact: Hong ZHANG

摘要:

采用量子化学的密度泛函理论计算,提出并研究了金属有机化学气相沉积(MOCVD)气相过程中p型掺杂剂Cp2Mg的反应机理。特别判断了不同温度下各反应进行的可能性。发现Cp2Mg主要有两条相互竞争的反应路径,加合路径和氢解路径。对于加合路径,在293~573 K的温度范围内,会形成络合物Cp2Mg∶NH3或Cp2Mg∶(NH3)2。对于氢解路径,气相中的H自由基是一把“双刃剑”。一方面H自由基对Cp2Mg的分解有积极的辅助作用,明显降低了Cp2Mg的分解温度;另一方面由于钝化作用会形成Mg-H气相络合物,影响p型掺杂效果。

关键词: 金属有机化学气相沉积, 密度泛函理论, p型掺杂, 反应机理, 计算化学

Abstract:

Using the density functional theory calculation of quantum chemistry, the reaction mechanism of p-type dopant Cp2Mg in the metal organic chemical vapor deposition (MOCVD) gas phase process was proposed and studied. The possibility of each reaction proceeding at various temperatures was determined, respectively. It was found that Cp2Mg mainly has two competing addition paths and hydrogenolysis paths. For adduct reaction path, complex Cp2Mg∶NH3 or Cp2Mg∶(NH3)2 will be formed in the temperature range of 293—573 K. For the hydrogenolysis pathway, the H radical in the gas phase was a “double-edged sword”. On the one hand, H radical exerted a positive auxiliary effect on Cp2Mg decomposition, significantly lowering the decomposition temperature of Cp2Mg. On the other hand, due to passivation, Mg-H gas phase complexes will be formed, which affects the p-type doping effect.

Key words: MOCVD, DFT, p-type doping, reaction mechanism, computational chemistry

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