We elucidate the molecular mechanism of Cu deposition using copper(I) iodide (CuI) on Ru substrate by low-pressure chemical vapor deposition through $\mathit{ab}\mathit{initio}$ electronic structure calculations. Using density functional theory calculations, we show that CuI molecules adsorb and decompose exothermically due to a strong adsorption of iodine atoms onto the Ru(001) surface. The rate-limiting step of the Cu deposition is found to be the desorption of iodine molecules from the Cu(111) surface, suggesting that the removal of iodine species is necessary to achieve the high-rate deposition of highly-conductive copper films for ultra large scale integration metallization.

中文翻译：

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使用CuI在Ru衬底上低压化学气相沉积Cu： $\mathit{抗体}\mathit{从头开始}$ 计算

我们阐明了通过低压化学气相沉积通过碘化铜（I）在Ru衬底上沉积铜的分子机理 $\mathit{b}\mathit{从头开始}$电子结构计算。使用密度泛函理论计算，我们表明，由于碘原子在Ru（001）表面上的强烈吸附，CuI分子发生放热吸附和分解。发现Cu沉积的限速步骤是碘分子从Cu（111）表面脱附，这表明为了实现高导电性铜膜的高速率沉积，必须去除碘物种。大规模集成金属化。