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<p>Trimethylgallium (TMG, Ga(CH₃)₃) and NH₃ molecules are used as group III and group V precursors, respectively, to deposit gallium nitride (GaN) thin films at low temperatures via atomic layer deposition (ALD). However, the reaction mechanisms between TMG and NH₃ molecules and the N-face of a GaN substrate used in practical processes remain unclear. In this study, based on density functional theory (DFT), the cyclic reaction processes of TMG and NH₃ with the substrate surface were determined, and the reaction barriers and mechanisms between TMG and NH₃ with the substrate surface were investigated. The cyclic reactions between the precursors and the substrate involve two dissociations of TMG and two dissociations of NH₃. The activation energy barriers in this process arise from the energy required for the stretching of the Ga–C bond in TMG molecules and the energy required for the approach of H atoms either from the surface or from NH₃ and C atoms from the CH₃ groups.</p>

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Mechanistic insights into the atomic layer deposition of GaN using TMG and NH3

  • 期刊论文

  • 发表日期：

    2025年7月18日

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  • Lingzhi Cong,
  • Yuhang Jing,
  • Huyang Li,
  • Weiqi Li,
  • Jihong Yan,
  • Jianqun Yang,
  • Xingji Li

摘要

Trimethylgallium (TMG, Ga(CH₃)₃) and NH₃ molecules are used as group III and group V precursors, respectively, to deposit gallium nitride (GaN) thin films at low temperatures via atomic layer deposition (ALD). However, the reaction mechanisms between TMG and NH₃ molecules and the N-face of a GaN substrate used in practical processes remain unclear. In this study, based on density functional theory (DFT), the cyclic reaction processes of TMG and NH₃ with the substrate surface were determined, and the reaction barriers and mechanisms between TMG and NH₃ with the substrate surface were investigated. The cyclic reactions between the precursors and the substrate involve two dissociations of TMG and two dissociations of NH₃. The activation energy barriers in this process arise from the energy required for the stretching of the Ga–C bond in TMG molecules and the energy required for the approach of H atoms either from the surface or from NH₃ and C atoms from the CH₃ groups.