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Design of efficient mono-aminosilane precursors for atomic layer deposition of SiO2 thin films

机译：SiO 2 薄膜原子层沉积的高效单氨基硅烷前体的设计

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We present a first-principles study on the dissociative reaction of mono(alkylamino)silane precursors with different sizes of alkylamino ligands on a hydroxylated SiO2 (001) surface. The adsorption energies (ΔEAD), reaction energy barriers (ΔEa), and desorption energies (ΔEDE) of by-products for the six chosen precursors were compared and their ALD windows of temperature were estimated. The results indicate that the dissociative reactions of all six precursors are energetically favorable and DMAS, DEAS, DPAS, DIPAS and DSBAS are appropriate for low temperature deposition with relatively wide ALD windows. In addition, the analysis of reaction rate constants suggests that DMAS, DEAS, DPAS and DIPAS can be used to grow SiO2 thin films with a high deposition rate. Due to the higher reaction rate constants and wider ALD windows of DPAS and DIPAS, they are the most appropriate precursors for ALD at low temperature. These findings underscore the important role of substitution groups in the precursors and suggest ways for designing better precursors for deposition of conformal, dense, and high-purity thin films via ALD processes.
机译：我们提出了关于在羟基化的SiO 2 （001）表面上具有不同尺寸的烷基氨基配体的单（烷基氨基）硅烷前体的离解反应的第一性原理研究。吸附能（Δ E AD ），反应能垒（Δ E a ），并比较了六个选定前体的副产物的解吸能（Δ E DE ）和他们的温度ALD窗口。结果表明，所有六个前体的离解反应在能量上都是有利的，并且DMAS，DEAS，DPAS，DIPAS和DSBAS适合于具有相对宽的ALD窗口的低温沉积。另外，对反应速率常数的分析表明，DMAS，DEAS，DPAS和DIPAS可用于生长具有高沉积速率的SiO 2 薄膜。由于DPAS和DIPAS的较高的反应速率常数和较宽的ALD窗口，它们是低温下ALD最合适的前体。这些发现强调了取代基在前体中的重要作用，并提出了设计更好的前体以通过ALD工艺沉积保形，致密和高纯度薄膜的方法。

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