Structure descriptor for surface passivation in the simulation of atomistic models

AbstractSurface passivation is an essential step for atomistic simulations. There can be many possible surface passivation results for a given device model, such as semiconductor devices that consist of Si, GaAs, or other materials because the bonding directions of the surface atoms may not be unique. Based on the structure analysis of the given model, a generation method with structure descriptor (SDG) is proposed for surface passivation. Compared with other existing solutions, the SDG method not only provides trimmer results, but also reduces the torsion angle energy of the model, which is preferred in the simulation of atomistic models. The efficiency of this method was validated through test results from several applications.摘要创新点本文提出一种利用分析原子器件模型几何结构的方法辅助进行表面钝化的方法。相较于基于原子构型的表面钝化方法, 这种新方法的优点包括: 1、利用结构描述子可以对各种原子模型产生更齐整的表面钝化模型。2、结构描述子可以从给定的原子模型进行结构分析后产生, 无需附加的模型材料信息。3、提出的表面钝化方法易于拓展到其它拥有晶体结构的原子模型。

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