论文部分内容阅读
The optoelectronic properties of molecular materials, including light-emitting spectrum and quantum efficiency, charge carrier mobility, thermoelectric figure of merits, photovoltaic power conversion are strongly dependent on the electron-nuclear (vibration) scattering and relaxation processes.We develop a first-principle DFT based computational package to evaluate these important properties starting from the electronic structure knowledge including the electronic excited state, coupled with vibration correlation function formalism and nuclear tunneling model for charge transfer rate and kinetic Monte Carlo simulation and Boltzmann equations.I will describe the principle and some recent results.