DFT investigation of HfCl4 decomposition on hydroxylated SiO2: first stage of HfO2 atomic layer deposition AITranslate

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DOI：https://doi.org/10.1016/S0927-0256(02)00428-7

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Density functional theory is used to address the initial stage of HfO2 growth on hydroxylated SiO2 as a part of atomic layer deposition process of HfO2 on Si(1 0 0). We perform a constrained minimization procedure to investigate the reaction pathway of the HfCl4 molecular precursor decomposition on ultra-thin SiO2. This is done through the static excitation of one single normal vibrational mode of the precursor molecule. We find a chemisorbed state with an associated 0.48 eV adsorption energy. Starting from this minimum, and using the above pathway, an activation barrier of 0.88 eV is determined to arrive at a complex intermediate. Then the reaction end product is determined giving rise to a HCl adsorbed molecule on the surface.