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Theoretical calculation on Rubrene Reorganization and Solvent Effect Correction

Zhengxia Hua  Lili Ma  Suqin He  Chengshen Zhu  Mingsheng Tang  Hao Liu  
【摘要】:Rubrene molecular has a lot of π-electronic structures, that is non-located electrons, which makes it have good optical properties and magnetic properties and more widely be used. Carrier mobility is the important parameters for rubrene and other organic semiconductor. There are two factors affecting mobility, reorganization and charge transfer. Reorganization is the transitions potential value, that is the energy for a molecule from neutral state to charge state or charge to neutral. For molecular self-exchange reaction, the molecular neutral and ionic crystal structures were optimized separately and energies were E_0,E_+, and then E_0~+ was the total energy of a molecule with an excess positive charge in the optimized neutral geometry, E_+~0 was as the total energy of a neutral molecule in the optimized ionic geometry, the formula is :λ=λ_1+λ_2=(E_0*-E_0)+(E_+*-E_+). In this paper, rubrene structures of neutral configuration and ionic configuration were optimized separately, and the energies that we need were calculated, and then the reorganizations of rubrene under different basis sets were calculated and better calculation basis set was obtained through comparing results. Reorganization of the rubrene chloroform solvent correction can be found that chloroform solvent environment can reduce rubrene reorganization,which helps for rubrene carrier transportation.

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