Density functional theory analysis of the effect of iodine in polyethylene
Density functional theory analysis of the effect of iodine in polyethylene
复制标题
碘在聚乙烯中影响的密度泛函理论分析
DOI：
10.1109/tdei.2011.5739451
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发表时间：
2011
影响因子：
3.1
通讯作者：
R. Ramprasad
中科院分区：
文献类型：
--
作者：
A. Huzayyin;S. Boggs;R. Ramprasad
通过密度泛函理论（DFT）研究了碘和聚乙烯之间的相互作用，旨在解释掺杂碘后聚乙烯电导率增加的物理基础。聚乙烯与各种稳定构型之间的相互作用通过结合能、键长、电子电荷密度、电子电荷密度的变化以及原子轨道的混合来表征，所有这些都通过DFT确定。基于引入带隙的碘杂质态的能量和杂质态波函数的空间特征，提出了碘提高聚乙烯电导率的机制。该机制解释了实验观察到的聚乙烯掺杂碘后空穴迁移率的增加和活化能的降低。
The interaction between iodine and polyethylene has been studied through the use of density functional theory (DFT) with the purpose of explaining the physical basis behind the increase in the conductivity of polyethylene upon doping with iodine. The interaction between polyethylene and various In stable configurations is characterized in terms of binding energy, bond lengths, electron charge density, changes in electron charge density, and mixing of atomic orbitals, all of which are determined through DFT. Based on the energy of iodine impurity states introduced into the bandgap and the spatial features of the impurity state wavefunctions, a mechanism by which iodine increases the conductivity of polyethylene is proposed. The mechanism explains the experimentally observed increase in hole mobility and decrease of activation energy of polyethylene upon doping with iodine.