Cu在TaN(111)表面团聚行为的分子动力学模拟

原子层沉积(ALD) 是下一代超大规模集成电路的首选工艺, 但是Cu籽晶层在阻挡层上的团聚限制了ALD工艺在半导体工业中的应用.目前对Cu在阻挡层TaN表面的团聚机理和行为还缺乏足够的理论认识, 为此利用第一性原理密度泛函理论(DFT) 对不同覆盖度下Cu原子在TaN (111) 表面的吸附能和电荷转移进行了研究, 结果显示, Cu在TaN (111) 表面的吸附强度随着Cu覆盖度的增加而减弱.利用从头算分子动力学模拟了500K温度下Cu单分子层在TaN (111) 表面的吸附动力学行为, 结果表明, 在这一典型的ALD温度下, Cu层在TaN (111) 表面发生团聚, 与实验中的观察结果相符. 

A Molecular Dynamics Simulation on the Agglomeration Behavior of Cu on TaN(111) Surface

Cu seed layer agglomeration on barriers is a bottleneck in semiconductor industry for the application of atomic layer deposition(ALD)which is the preferred technology for the next-generation ultra large-scale integrated circuit(ULSC).However,the theoretical understanding of the underlying mechanisms of Cu aggregation is still not clearly known.We made a first-principles study of copper aggregation on the TaN(111)surface,using density functional theory.The adsorption energies and charge transfers were evalua...