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Thursday, July 12, 2012
3:30 PM - 5:00 PM
CNLS Conference Room (TA-3, Bldg 1690)


First-Principles Study of OptoElectronic Properties for Organic Materials : Charge Mobility, Thermoelectric, and Light-Emitting

Zhigang Shuai
Tsinghua University

Electron-phonon interaction governs the opto-electronic properties for organic semiconductors. We have developed computational tools to evaluate the organic light-emitting efficiency (from molecule to solid state), the charge mobility for molecular solids, and the thermoelectric figure of merit ZT, at the first-principles level through evaluating the electron-phonon scatterings. The aggregation effect on light-emitting can be understood through the quantum mechanical/molecular mechanical combined approach for the electrostatic interaction. Quantum tunneling effect for charge transfer process arising from electron - high frequency vibration/phonon within the hopping model is essential to understand the exotic transport behavior in organic semiconductors.

Host: Sergei Tretiak, T-1, 667-8351