Polarization energies, transport gap and charge transfer states of organic molecular crystals
Polarization energies, transport gap and charge transfer states of organic molecular crystals
复制标题
有机分子晶体的偏振能、传输间隙和电荷转移态
DOI：
10.1002/masy.200450801
复制
发表时间：
2004
影响因子：
--
通讯作者：
E. Tsiper
中科院分区：
文献类型：
--
作者：
Z. Soos;E. Tsiper
根据晶格中非重叠分子的电荷重新分布，提出了有机分子晶体和薄膜中电子极化的自洽计算。发现了蒽和苝四甲酸二酐 (PTCDA) 的分子阳离子和阴离子的极化能 P + 和 P - ，以及离子对的结合能和金属基底上 PTCDA 薄膜的传输间隙。 P + +P - 随薄膜厚度的 500 meV 变化与实验一致，计算的介电张量也是如此。与晶体中的亚分子计算进行了比较。
A self-consistent calculation of electronic polarization in organic molecular crystals and thin films is presented in terms of charge redistribution in nonoverlapping molecules in a lattice. The polarization energies P + and P - of a molecular cation and anion are found for anthracene and perelynetetracarboxylic dianhydride (PTCDA), together with binding energies of ion pairs and transport gaps of PTCDA films on metallic substrates. The 500 meV variation of P + +P - with film thickness agrees with experiment, as do calculated dielectric tensors. Comparisons are made to submolecular calculations in crystals.