Yukang Sun , Peng Su , Hong Zhang , Guangyu Zheng , Ran Zuo , Lijun Liu
{"title":"通过金属有机化学气相沉积法气相形成 InGaN 的密度泛函理论研究","authors":"Yukang Sun , Peng Su , Hong Zhang , Guangyu Zheng , Ran Zuo , Lijun Liu","doi":"10.1016/j.jcrysgro.2024.127613","DOIUrl":null,"url":null,"abstract":"<div><p>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<sub>2</sub>) is more prone to polymerization than dimethyl gallium nitride (DMGaNH<sub>2</sub>); and oligomerization of DMInNH<sub>2</sub> is more likely to occur. In the elimination reactions, when the reaction temperature is high, oligomers tend to generate [MMXNH<sub>2</sub>][MMXNH<sub>2</sub>] (MM = monomethyl; X = In or Ga) first by intramolecular elimination, and then generate the stable products [XNHNH<sub>2</sub>][XNHNH<sub>2</sub>] by intermolecular elimination of NH<sub>3</sub>. However, when the reaction temperature is low, [X(NH<sub>2</sub>)<sub>3</sub>][X(NH<sub>2</sub>)<sub>3</sub>] is generated by intermolecular elimination.</p></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2024-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A density functional theory study on the gas-phase formation of InGaN by metalorganic chemical vapor deposition\",\"authors\":\"Yukang Sun , Peng Su , Hong Zhang , Guangyu Zheng , Ran Zuo , Lijun Liu\",\"doi\":\"10.1016/j.jcrysgro.2024.127613\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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<sub>2</sub>) is more prone to polymerization than dimethyl gallium nitride (DMGaNH<sub>2</sub>); and oligomerization of DMInNH<sub>2</sub> is more likely to occur. In the elimination reactions, when the reaction temperature is high, oligomers tend to generate [MMXNH<sub>2</sub>][MMXNH<sub>2</sub>] (MM = monomethyl; X = In or Ga) first by intramolecular elimination, and then generate the stable products [XNHNH<sub>2</sub>][XNHNH<sub>2</sub>] by intermolecular elimination of NH<sub>3</sub>. However, when the reaction temperature is low, [X(NH<sub>2</sub>)<sub>3</sub>][X(NH<sub>2</sub>)<sub>3</sub>] is generated by intermolecular elimination.</p></div>\",\"PeriodicalId\":353,\"journal\":{\"name\":\"Journal of Crystal Growth\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2024-02-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Crystal Growth\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022024824000484\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Crystal Growth","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022024824000484","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
A density functional theory study on the gas-phase formation of InGaN by metalorganic chemical vapor deposition
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 (DMInNH2) is more prone to polymerization than dimethyl gallium nitride (DMGaNH2); and oligomerization of DMInNH2 is more likely to occur. In the elimination reactions, when the reaction temperature is high, oligomers tend to generate [MMXNH2][MMXNH2] (MM = monomethyl; X = In or Ga) first by intramolecular elimination, and then generate the stable products [XNHNH2][XNHNH2] by intermolecular elimination of NH3. However, when the reaction temperature is low, [X(NH2)3][X(NH2)3] is generated by intermolecular elimination.
期刊介绍:
The journal offers a common reference and publication source for workers engaged in research on the experimental and theoretical aspects of crystal growth and its applications, e.g. in devices. Experimental and theoretical contributions are published in the following fields: theory of nucleation and growth, molecular kinetics and transport phenomena, crystallization in viscous media such as polymers and glasses; crystal growth of metals, minerals, semiconductors, superconductors, magnetics, inorganic, organic and biological substances in bulk or as thin films; molecular beam epitaxy, chemical vapor deposition, growth of III-V and II-VI and other semiconductors; characterization of single crystals by physical and chemical methods; apparatus, instrumentation and techniques for crystal growth, and purification methods; multilayer heterostructures and their characterisation with an emphasis on crystal growth and epitaxial aspects of electronic materials. A special feature of the journal is the periodic inclusion of proceedings of symposia and conferences on relevant aspects of crystal growth.