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首页> 外文会议>2003 Nanotechnology Conference and Trade Show Nanotech 2003 Vol.3 Feb 23-27, 2003 California, USA >Ab Initio Simulation on Deposit Process of Al on Si Surface
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Ab Initio Simulation on Deposit Process of Al on Si Surface

机译：从头开始模拟铝表面沉积铝的过程

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摘要

It is important to clarify structure of contact between different materials for evaluation of properties of interfaces, which are substantial in electronic devices. Since interaction between different materials has to be evaluated based on the quantum mechanics, precise simulation of formation process of the contact using ab initio method should be conducted so as to elucidate its structure and properties. In this study, in order to examine structure and strength of Si/Al contact, an ab initio molecular dynamics simulation of deposit of Al atoms onto Si substrate is conducted. Si-(100) surface model with 128 atoms is introduced and Al atoms are precipitated from above. At first, Al atoms are settled above a ditch between dimer rows of the Si surface and are arranged in a line. After the ditch is filled with the Al atoms, Al atoms are adhered near the line and they construct bonds with each other and with Si atoms in the dimers as well. Consequently, a dense Al layer is formed on the Si surface.
机译：阐明不同材料之间的接触结构对于评估界面特性非常重要，这在电子设备中非常重要。由于必须基于量子力学来评估不同材料之间的相互作用，因此应使用从头算方法对触点的形成过程进行精确模拟，以阐明其结构和性能。在这项研究中，为了检查Si / Al接触的结构和强度，进行了从头开始的Al原子在Si衬底上沉积的分子动力学模拟。引入具有128个原子的Si-（100）表面模型，并从上方沉淀出Al原子。首先，将Al原子沉积在Si表面的二聚体行之间的沟槽上方，并排成一行。在沟中充满了Al原子之后，Al原子附着在线条附近，并且它们在二聚体中彼此之间以及与Si原子之间也构成了键。因此，在Si表面上形成致密的Al层。

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