1.Calculating the total scattering time using Boltzmann Transport equation and estimating drift-diffusion mobility at various physical domains.
2. Estimating charge transport in molecular solids including diffusion and recombination currents, using electronic structure calculations, molecular dynamics , Monte Carlo simulations (finding appropriate photovoltaic devices or light-emitting diodes)
3. Inclusion of dynamic electric field and estimating the diffusion-mobility ratio, to predict whether the material is fit for light emission or transistor behaviours.
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