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首页> 外文期刊>The Journal of Chemical Physics >The dissociative adsorption of silane and disilane on Si(10Q)-(2X1)
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The dissociative adsorption of silane and disilane on Si(10Q)-(2X1)

机译：硅烷和乙硅烷在Si（10Q）-（2X1）上的解离吸附

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We investigate the dissociative adsorption of siiane and disilane on.Si(100)-(2X1) using pseudopotential planewave density functional theory calculations.These are important steps in the growth of silicon films.Although siiane has been studied computationally in some detail previously,we find physisorbed precursor states for the intradimer and interdimer channels.The siiane energetics calculated here are in good agreement with experimental data and previous theoretical estimates and provide us with a useful reference point for our disilane calculations.Disilane has not been studied as intensively as siiane.We investigate both silicon-silicon bond cleavage and silicon-hydrogen bond cleavage mechanisms,and for each we investigate intradimer,interdimer,and inter-row channels.As in the case of siiane,we also find precursor states in the adsorption path in agreement with molecular beam experiments.The qualitative picture that emerges is that adsorption takes place through a weakly bound precursor state with a transition state to chemisorption that is low lying in energy relative to the gas phase.This is in good agreement with experimental data.However,the calculated energetics are only in fair agreement with experiments,with our transition state to chemisorption being about 0.02 eV above the gas phase while experimentally it is estimated to be approximately 0.28 eV below the gas phase.This suggests that accurate theoretical characterization of these weakly bound precursor states and the adsorption barriers requires further computational work.
机译：我们使用伪势平面波密度泛函理论计算研究了硅烷和乙硅烷在Si（100）-（2X1）上的解离吸附。这是硅膜生长的重要步骤。尽管之前已经对硅烷进行了详细的计算研究，可以找到二聚体和二聚体通道的物理吸附前体状态。此处计算出的siane能量与实验数据和先前的理论估算值非常吻合，并为我们的乙硅烷计算提供了有用的参考点。我们同时研究了硅-硅键断裂和硅-氢键断裂机理，并分别研究了二聚体，二聚体和行间通道。就硅烷而言，我们还在吸附路径中发现前驱体态与分子束实验。出现的定性图是吸附是通过弱结合的预聚物发生的。相对于气相，处于低能量状态的化学状态过渡到游标状态。这与实验数据非常吻合。但是，计算出的能量仅与实验基本吻合，我们的化学吸附状态约为在气相之上0.02 eV，而在实验中估计大约在气相以下0.28 eV。这表明这些弱结合的前体状态和吸附势垒的准确理论表征需要进一步的计算工作。

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