Rubrene electronic coupling

The PW-DFT results are also consistent with a rubrene valence bandwidth on the order of a few tenths of an eV (ca. 0.4 eV). Thus, the INDO and DFT calculations concur to suggest that, in the absence of traps, a band regime should be present in rubrene single crystals at low temperature which could still be operative for holes at room temperature (as a consequence of larger electronic coupling for holes than for electrons) the latter is consistent with the decrease in mobility with temperature observed around room temperature [28,36],... 

State (Es, which can be obtained spectroscopically), the light emission process follows the singlet route S-route (Eqn (3a)) and the system is called the energy-sufficient system. AH can be calculated based on Eqn (5), where TAS is estimated to be about 0.1 eV at 25 °C, E is reversible standard potentials of the redox couples. Most ECL systems based on aromatic compounds are in accordance with this mechanism,such as the ECL of rubrene (AH obtained from the electron-transfer reaction is 2.32 eV, and Eg is 2.30 eV). Another example of an energy sufficient system is the inorganic species Ru(bpy)3 + (AH is ca. 2.6 eV, and Es lies at 2.10eV with = 620 nm). ... 

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