Quantum chemical study of the elementary reactions in zirconium oxide atomic layer deposition
Quantum chemical study of the elementary reactions in zirconium oxide atomic layer deposition
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DOI：
10.1063/1.1490415
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发表时间：
2002-06
影响因子：
4
通讯作者：
Y. Widjaja;C. Musgrave
中科院分区：
文献类型：
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作者：
Y. Widjaja;C. Musgrave
用密度泛函理论研究了四氯化锆和水原子层沉积氧化锆中的基元反应。研究了在Zr-OH和Zr-Cl表面形成两个沉积半周期的原子机制。这两个半反应都通过形成稳定的中间体进行，导致形成HCl的高势垒。我们发现，中间稳定性随着表面温度的升高而降低。然而，温度的升高也增加了解离自由能势垒，这反过来又导致吸附前体的解吸增加。
Elementary reactions in atomic layer deposition of zirconia using zirconium tetrachloride and water are investigated using the density functional theory. The atomistic mechanisms of the two deposition half cycles on the Zr–OH and Zr–Cl surface sites are investigated. Both half reactions proceed through the formation of stable intermediates, resulting in high barriers for HCl formation. We find that the intermediate stability is lowered as the surface temperature is raised. However, increasing temperature also increases the dissociation free-energy barrier, which in turn results in increased desorption of adsorbed precursors.