翠绿亚胺聚合物高压下芳环扭角和能隙的缩减

利用改进的Ginder-Epstein模型计算了翠绿亚胺聚合物在参数V4,0取值于1.8～35.8 eV的自洽变分基态,并通过芳环扭角的变化来估算聚合物压强,给出了V4,0,芳环扭角及能隙与理论压强之间的最小二乘拟合.结果表明随此参数的增大,芳环扭角和能隙都缩减而理论压强升高.当理论压强由零压增至3.0 GPa左右时,能隙先快后慢从2.0 eV减小至最小值0.87 eV.这理论与该聚合物的高压电导测试结果一致.

Reduction of ring-torsion angles and band gap

We investigated self-consistent-variation ground states of the EB polymer with various values of structure parameter V4,0 from 1.8 to 35.8eV in the framework of the extended Ginder-Epstein model, and estimated pressure in the polymer by ring-torsion angles. Relations between estimated pressure and V4,0 , the ring-torsion angles, and the band gap were built. The results showed that the theoretical pressure augmented with increasing V4,0 meanwhile the ring-torsion angles and the band gap was reduced. When the pressure increased to 3.0GPa, the gap reduced from 2.0eV to a minimum 0.87eV. This theory is consistent with the experimental observation for the conductivity of the polymer under high pressure.