Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon
Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon
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DOI：
10.1063/1.4965863
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发表时间：
2016-10
影响因子：
3.2
通讯作者：
So Takamoto;T. Kumagai;T. Yamasaki;T. Ohno;C. Kaneta;Asuka Hatano;S. Izumi
中科院分区：
文献类型：
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作者：
So Takamoto;T. Kumagai;T. Yamasaki;T. Ohno;C. Kaneta;Asuka Hatano;S. Izumi
电荷转移原子间势的基础上的混合Tersoff势，结合了共价离子混合键的性质，被开发来重现硅的热氧化的生长过程。拟合过程中采用了各种参考结构的MD采样。积极探索和学习相空间的宽范围使我们能够开发一个强大的原子间的潜力。我们的原子间势再现了体的Si和SiO2的多晶型物的性质，除了径向分布函数和键角分布的非晶SiO2。原子间势的共价-离子混合键性质很好地再现了Si/SiO2界面上氧分子的解离过程。在硅表面上进行初始氧化模拟。我们通过将氧分子结合到界面处的硅网络中来生长非晶SiO2层。SiO2层的密度和界面处的电荷分布表明，SiO2层的密度和界面处的电荷分布是均匀的。
A charge-transfer interatomic potential, based on the hybrid-Tersoff potential that incorporates a covalent-ionic mixed-bond nature, was developed to reproduce the growth process of the thermal oxidation of silicon. A fitting process was employed with various reference structures sampled by MD. Actively exploring and learning the wide-range of phase space enabled us to develop a robust interatomic potential. Our interatomic potential reproduced the bulk properties of Si and SiO2 polymorphs well, in addition to the radial distribution function and bond angle distribution of amorphous SiO2. The covalent-ionic mixed-bond nature of the interatomic potential well reproduced the dissociation process of an oxygen molecule on the Si/SiO2 interface. The initial oxidation simulation was performed on the silicon surface. We grew the amorphous SiO2 layer by incorporating the oxygen molecules into the silicon network at the interface. The density of the SiO2 layer and the charge distribution at the interface showed go...