一种有效的分子动力学方法计算离子注入的掺杂浓度分布
An Efficient Molecular Dynamics Scheme for the Calculation of Dopant Profiles due to Ion Implantation
摘要：
本文提出了一种高效的分子动力学方法，用于计算离子辐照材料中掺杂剂的浓度深度分布。该方案采用了几种方法，减少计算开销，加上一个罕见的事件算法，允许统计上可靠的结果，以获得在掺杂剂浓度的几个数量级的范围内。我们给出的例子，使用该计划计算晶体硅中掺杂剂的浓度分布。在这里，我们可以预测实验剖面超过五个数量级的能量高达100千电子伏的沟道和非沟道注入。该方案的优点比二进制碰撞近似（BCA）模拟，因为它不依赖于大量的经验拟合参数。虽然我们的计划有一个更大的计算开销比BCA，它是远远优于在低离子能量制度，BCA计划变得无效。
英文摘要：
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare event algorithm that allows statistically reliable results to be obtained over a range of several orders of magnitude in the dopant concentration. We give examples of using this scheme for calculating concentration profiles of dopants in crystalline silicon. Here we can predict the experimental profile over five orders of magnitude for both channeling and non-channeling implants at energies up to 100s of keV. The scheme has advantages over binary collision approximation (BCA) simulations, in that it does not rely on a large set of empirically fitted parameters. Although our scheme has a greater computational overhead than the BCA, it is far superior in the low ion energy regime, where the BCA scheme becomes invalid.
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