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  • 标题:Ab initio study for molecular-scale adsorption, decomposition and desorption on AlN surfaces during MOCVD growth
  • 本地全文:下载
  • 作者:Jiadai An ; Xianying Dai ; Runqiu Guo
  • 期刊名称:Scientific Reports
  • 电子版ISSN:2045-2322
  • 出版年度:2020
  • 卷号:10
  • 期号:1
  • 页码:1-8
  • DOI:10.1038/s41598-020-72973-w
  • 出版社:Springer Nature
  • 摘要:Since AlGaN offers new opportunities for the development of the solid state ultraviolet (UV) luminescence, detectors and high-power electronic devices, the growth of AlN buffer substrate is concerned. However, the growth of AlN buffer substrate during MOCVD is regulated by an intricate interplay of gas-phase and surface reactions that are beyond the resolution of experimental techniques, especially the surface growth process. We used density-functional ab initio calculations to analyze the adsorption, decomposition and desorption of group-III and group-V sources on AlN surfaces during MOCVD growth in molecular-scale. For AlCH3 molecule the group-III source, the results indicate that AlCH3 is more easily adsorbed on AlN (0001) than (000 $$\overline)$$ ) surface on the top site. For the group-V source decomposition we found that NH2 molecule is the most favorable adsorption source and adsorbed on the top site. We investigated the adsorption of group-III source on the reconstructed AlN (0001) surface which demonstrates that NH2-rich condition has a repulsion effect to it. Furthermore, the desorption path of group-III and group-V radicals has been proposed. Our study explained the molecular-scale surface reaction mechanism of AlN during MOCVD and established the surface growth model on AlN (0001) surface.
  • 其他摘要:Abstract Since AlGaN offers new opportunities for the development of the solid state ultraviolet (UV) luminescence, detectors and high-power electronic devices, the growth of AlN buffer substrate is concerned. However, the growth of AlN buffer substrate during MOCVD is regulated by an intricate interplay of gas-phase and surface reactions that are beyond the resolution of experimental techniques, especially the surface growth process. We used density-functional ab initio calculations to analyze the adsorption, decomposition and desorption of group-III and group-V sources on AlN surfaces during MOCVD growth in molecular-scale. For AlCH 3 molecule the group-III source, the results indicate that AlCH 3 is more easily adsorbed on AlN (0001) than (000 $$\overline{1}$$ 1 ¯ ) surface on the top site. For the group-V source decomposition we found that NH 2 molecule is the most favorable adsorption source and adsorbed on the top site. We investigated the adsorption of group-III source on the reconstructed AlN (0001) surface which demonstrates that NH 2 -rich condition has a repulsion effect to it. Furthermore, the desorption path of group-III and group-V radicals has been proposed. Our study explained the molecular-scale surface reaction mechanism of AlN during MOCVD and established the surface growth model on AlN (0001) surface.
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