| Cu在TaN(111)表面团聚行为的分子动力学模拟 |
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| 引用本文： | 陈蓓,韩波,周成冈,吴金平.Cu在TaN(111)表面团聚行为的分子动力学模拟[J].地球科学,2009(4). |
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| 作者姓名： | 陈蓓 韩波 周成冈 吴金平 |
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| 作者单位： | 中国地质大学理论化学与计算材料科学研究所; |
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| 基金项目： | 国家自然科学基金(No.20873127) |
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| 摘 要： | 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.
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| 关 键 词： | 团聚 TaN DFT 分子动力学 半导体材料 |
A Molecular Dynamics Simulation on the Agglomeration Behavior of Cu on TaN(111) Surface |
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| CHEN Bei,HAN Bo,ZHOU Cheng-gang,WU Jin-ping Institute of Theoretical Chemistry , Calculated Material Science,China University of Geoscience,Wuhan ,China.A Molecular Dynamics Simulation on the Agglomeration Behavior of Cu on TaN(111) Surface[J].Earth Science-Journal of China University of Geosciences,2009(4). |
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| Authors: | CHEN Bei HAN Bo ZHOU Cheng-gang WU Jin-ping Institute of Theoretical Chemistry Calculated Material Science China University of Geoscience Wuhan China |
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| Institution: | CHEN Bei,HAN Bo,ZHOU Cheng-gang,WU Jin-ping Institute of Theoretical Chemistry , Calculated Material Science,China University of Geoscience,Wuhan 430074,China |
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| Abstract: | 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... |
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| Keywords: | agglomeration TaN DFT molecular dynamics semiconductor materials |
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