侧基取代及非线性电声耦合对极化子动力学性质的影响-凝聚态物理专业论文.docxVIP

PAGE PAGE IV 3、 研究了侧基取代诱导的晶格畸变在外电场作用的退钉扎作用： （1）由于侧基跃迁积分和在位能的影响，侧基在主链上诱导晶格畸变，在能级中 间会形成两条类似于极化子的局域能级。晶格畸变与跃迁积分大小有关，跃迁积分越大， 形成的缺陷局域性越强。 （2）适当的电场可以使该晶格畸变脱离侧基束缚而在链上以一定的速度运动，跃 迁积分越大，所需的脱离电场也越大。对于一定的跃迁积分和在位能，当电场增大到一 定程度时，晶格畸变会解体。 关键词： SSH 模型 非线性耦合项 极化子 杂质 侧基取代 V PAGE V PAGE V Abstract Based on the one-dimensional tight-binding SSH model, and by using a nonadiabatic molecular dynamic method, we studied the effects of side radicals、impurities and nonlinear electron-lattice interactions on polarons in the polymers: There just has the linear interaction of the electron-lattice in SSH model, which depends on the change of the bond length. But the elastic potential energy of the lattice depends on the square order of the bond length. Considering the second order of the electron-lattice interaction and the lattice potential on the same magnitude, it is necessary to study the second order of the electron-lattice interaction. Considering the second order β on the SSH mode, we have studied the static and dynamic properties of polaron in the polymer. Results show: For static properties, as the second order β enhances the electron-lattice coupling, the dimerization and the energy gap of the polymer have increased, but the bandwidth almost unchanged. For dynamic properties, the movement of the polaron is significantly impacted by β. With β increasing, the velocity of polaron decreases, and the dissociation electric field of the polaron grows gradually. These phenomena indicate that the second order β enhances the electron-lattice coupling. We studied the dynamic properties of the polaron in the polymer that containing the number of impurities and/or side radicals: The speeds of electron and/or hole polaron are subject to different effects by impurities. When the electron and/or hole polaron have crossed the impurity region, the velocity will change. For the positive impurity potential, the velocity of electron polaron will reduce firstly and then increase, but the hole polaron inc