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

Tomofumi Tada

https://doi.org/10.1039/c7qm00591a

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Journal: Materials Chemistry Frontiers	Publication Date: Jan 1, 2018
Citations: 3

Abstract

Multi-scale calculation based on DFT and Hückel for carrier mobility on 1 micro-meter wires reveals that localization can enhance the mobility.

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