A Theoretical Study on the Realistic Low Concentration Doping in Silicon Semiconductors by Accelerated Quantum Chemical Molecular Dynamics Method
A Theoretical Study on the Realistic Low Concentration Doping in Silicon Semiconductors by Accelerated Quantum Chemical Molecular Dynamics Method
复制标题
加速量子化学分子动力学方法对硅半导体现实低浓度掺杂的理论研究
DOI：
10.1143/jjap.42.1877
复制
发表时间：
2003
影响因子：
1.5
通讯作者：
A. Miyamoto
中科院分区：
文献类型：
--
作者：
T. Yokosuka;Katsumi Sasata;Hitoshi Kurokawa;S. Takami;M. Kubo;A. Imamura;Yoshiyuki Kitahara;M. Kanoh;A. Miyamoto
本文从理论上研究了硅半导体中低浓度（<0.5%）掺杂模型的结构和电子性质。态密度的计算采用我们新开发的加速量子化学分子动力学方法，基于我们原来的紧束缚理论。利用该方法，成功地模拟了含n型和p型掺杂的大尺寸硅模型的能带结构。计算结果与实验结果吻合较好。此外，我们还对硅中的掺杂进行了量子化学分子动力学模拟，并观察了模拟过程中掺杂水平的变化。这些结果清楚地表明，我们原来的量子化学分子动力学程序是一个非常有效的工具，不仅是一个现实的低浓度掺杂模型的能带结构，但也为硅半导体的电子态动力学。
We present a theoretical study of the structural and electronic properties of a realistic low concentration (<0.5%) doping model in silicon semiconductor. The density of states was calculated using our newly developed accelerated quantum chemical molecular dynamics method, based on our original tight-binding theory. Using this approach, the band structures of large-size silicon model including n-type and p-type dopants were successfully simulated. The results are in good agreement with the experimental results. Furthermore, we also performed quantum chemical molecular dynamics simulation of the dopants in silicon and observed the change of the dopant levels during the simulation. These results clearly suggest that our original quantum chemical molecular dynamics program is a very effective tool for not only the band structure of a realistically low concentration dopant model but also for the electronic states dynamics of silicon semiconductors.
A.Yamada：“Si(111) 表面氧化过程中解吸 SiO2 分子的紧密结合分子动力学模拟”Jpn.J.Appl.Phys.in press。
DOI：
--
发表时间：
--
期刊：
影响因子：
--
作者：
通讯作者：
--