Density functional theory was used to analyze the formation of InGaN from trimethyl indium (TMIn) and trimethyl gallium (TMGa) by metalorganic chemical vapor deposition in ammonia in terms of oligomerization reactions of the nitrides and the elimination reactions of the oligomers formed. The reaction pathways were assumed by reference to previous studies, and their free energy and energy barrier characteristics were calculated for different temperatures. The results indicated that, in the oligomerization reactions, the decomposition temperature of dimers is higher than that of trimers; dimethyl indium nitride (DMInNH) is more prone to polymerization than dimethyl gallium nitride (DMGaNH); and oligomerization of DMInNH is more likely to occur. In the elimination reactions, when the reaction temperature is high, oligomers tend to generate [MMXNH][MMXNH] (MM = monomethyl; X = In or Ga) first by intramolecular elimination, and then generate the stable products [XNHNH][XNHNH] by intermolecular elimination of NH. However, when the reaction temperature is low, [X(NH)][X(NH)] is generated by intermolecular elimination.

中文翻译：

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金属有机化学气相沉积气相形成InGaN的密度泛函理论研究

采用密度泛函理论，从氮化物的齐聚反应和形成的齐聚物的消除反应，分析了在氨中通过金属有机化学气相沉积由三甲基铟（TMIn）和三甲基镓（TMGa）形成InGaN。参考之前的研究假设了反应路径，并计算了不同温度下它们的自由能和能垒特性。结果表明，在齐聚反应中，二聚体的分解温度高于三聚体；二甲基氮化铟（DMInNH）比二甲基氮化镓（DMGaNH）更容易聚合；DMInNH的低聚反应更容易发生。在消除反应中，当反应温度较高时，低聚物倾向于先通过分子内消除生成[MMXNH][MMXNH]（MM=单甲基；X=In或Ga），然后生成稳定产物[XNHNH][XNHNH]通过分子间消除NH。然而，当反应温度较低时，通过分子间消除生成[X(NH)][X(NH)]。