Cu在TaN(111)表面团聚行为的分子动力学模拟

陈蓓; 韩波; 周成冈; 吴金平

Volume 34 Issue 4

Jul. 2009

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Article Navigation > Earth Science > 2009 > 34(4): 635-640

CHEN Bei, HAN Bo, ZHOU Cheng-gang, WU Jin-ping, 2009. A Molecular Dynamics Simulation on the Agglomeration Behavior of Cu on TaN(111) Surface. Earth Science, 34(4): 635-640.

Citation:

CHEN Bei, HAN Bo, ZHOU Cheng-gang, WU Jin-ping, 2009. A Molecular Dynamics Simulation on the Agglomeration Behavior of Cu on TaN(111) Surface. Earth Science, 34(4): 635-640.

CHEN Bei, HAN Bo, ZHOU Cheng-gang, WU Jin-ping, 2009. A Molecular Dynamics Simulation on the Agglomeration Behavior of Cu on TaN(111) Surface. Earth Science, 34(4): 635-640.

Citation:

CHEN Bei, HAN Bo, ZHOU Cheng-gang, WU Jin-ping, 2009. A Molecular Dynamics Simulation on the Agglomeration Behavior of Cu on TaN(111) Surface. Earth Science, 34(4): 635-640.

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

Institute of Theoretical Chemistry and Calculated Material Science, China University of Geoscience, Wuhan 430074, China

Received Date: 2009-04-05
Publish Date: 2009-07-25

Abstract

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 evaluated to address the interactions between Cu and the substrate.Ab initio molecular dynamics simulations were performed to examine the dynamic behavior of a copper monolayer originally commensurate with the TaN substrate at the typical atomic layer deposition (ALD) operating temperature (500 K).The results revealed that the copper film underwent substantial agglomeration on the TaN (111) surface at this ALD operating temperature, which was consistent with experimental observations.
- agglomeration,
- TaN,
- DFT,
- molecular dynamics,
- semiconductor materials.

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References(28)

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