Wave-packet multi-scale simulations based on a non-linear tight-binding Hamiltonian for carrier transport in π-conjugated polymers

摘要: We proposed a multi-scale computational framework based on wave-packet propagation with non-linear tight-binding Huckel model and molecular dynamics density functional method, adopted the approach to carrier transport of organic polymers showing dynamic structural fluctuations. In Hamiltonian, we introduced an electron–hole binding energy, term in present investigated influence mobility. conducted for 5 ps two kinds 1 μm length. found that when energy is changed from 0 500 meV, mobility can be by orders magnitude. also analyzed localization property polymers, (1) both small large regimes, orbital simply causes decrease mobility, (2) intermediate regime, rather enhances