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计算结果表明：UFF力场模拟得到的结构，没有考虑极化的位点能，不同的计算方法得到的电子和空穴迁移率都在同一数量级，两种方法计算的都是空穴比电子迁移率略大；考虑位点能极化后，电子迁移率比空穴迁移率大。随后我们又考虑了动态的电荷转移积分随时间(1ps，10ps和100ps)变化，1ps，10ps，100ps都是空穴转移积分涨落大于电子转移积分。1ps，10ps和100ps的电子和空穴转移积分，短时间和长时间变化趋势是一致的，可以用短时间的电荷转移积分来预测长时间的电荷转移积分。 The conclusion shows that: UFF simulation of structure, without consideration of polarization of the sites, different computational method of electron and hole mobility in the same order of magnitude, two methods of calculation are holes slightly larger than electron mobility; consider the site to polarization, electron mobility than the hole mobility. We then consider the dynamics of charge transfer integrals over time (1ps,10ps and 100ps ),1ps,10ps,100ps are hole transfer integral fluctuation is greater than the electron transfer integrals. 1ps,10ps and 100ps electron and hole transfer integral, short time and long time change tendency is consistent, So we can calculate long-term transfer integration of charges by the short-term. |
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the result indicates that , while no concerning the polarization of the sites of the UFF simulation of structure, different computational method of electron and hole mobility in the same order of magnitude and two methods of calculation are holes slightly larger than electron mobility. however,while followed by concerning the dynamics of charge transfer integrals over time (1ps,10ps and 100ps ),1ps,10ps,100ps are hole transfer integral fluctuation is greater than the electron transfer integrals. 1ps,10ps and 100ps electron and hole transfer integral, short time and long time change tendency is consistent and therein we can calculate long-term transfer integration of charges by the short-term. |
3楼2012-04-26 21:17:02