Electronic transport in disordered n-alkanes:: From fluid methane to amorphous polyethylene
Electronic transport in disordered n-alkanes:: From fluid methane to amorphous polyethylene
复制标题
DOI：
10.1063/1.1587130
复制
发表时间：
2003-08-01
影响因子：
4.4
通讯作者：
Coker, DF
中科院分区：
文献类型：
--
作者：
Cubero, D;Quirke, N;Coker, DF
我们使用快速傅立叶变换块Lanczos对角化算法来研究过剩电子在流体烷烃（甲烷，乙烷和丙烷）和在分子模型的无定形聚乙烯（PE）的绝缘聚合物中的空间电荷的研究有关的电子状态。我们得到一个新的赝势电子PE相互作用，通过拟合流体烷烃的电子性质，并使用此获得新的结果，在无定形PE的电子输运。从我们的模拟，而在流体甲烷中的电子状态扩展到整个样品中，在无定形PE有一个本地化和离域状态之间的过渡略高于真空水平（类似于+0.06 eV）。我们的非晶PE模型中的局域态延伸到低于该能级的-0.33 eV。用Kubo-Greenwood方程计算了纯非晶态聚乙烯的零场电子迁移率μ = 2 × 10 ~（-3）cm ~（2）/Vs。我们的研究结果突出了通过扩展状态在非晶区的电子输运的重要性，以了解在PE中的电子输运。(C)2003年，美国物理学会。
We use a fast Fourier transform block Lanczos diagonalization algorithm to study the electronic states of excess electrons in fluid alkanes (methane, ethane, and propane) and in a molecular model of amorphous polyethylene (PE) relevant to studies of space charge in insulating polymers. We obtain a new pseudopotential for electron-PE interactions by fitting to the electronic properties of fluid alkanes and use this to obtain new results for electron transport in amorphous PE. From our simulations, while the electronic states in fluid methane are extended throughout the whole sample, in amorphous PE there is a transition between localized and delocalized states slightly above the vacuum level (similar to+0.06 eV). The localized states in our amorphous PE model extend to -0.33 eV below this level. Using the Kubo-Greenwood equation we compute the zero-field electron mobility in pure amorphous PE to be muapproximate to2x10(-3) cm(2)/V s. Our results highlight the importance of electron transport through extended states in amorphous regions to an understanding of electron transport in PE. (C) 2003 American Institute of Physics.