The purpose of this paper is to provide an in-depth investigation of the electronic and optical properties of two series of carbazole-based blue light-emitting dendrimers, including 1--6 six oligomers. These materials...The purpose of this paper is to provide an in-depth investigation of the electronic and optical properties of two series of carbazole-based blue light-emitting dendrimers, including 1--6 six oligomers. These materials show great potential for application in organic light-emitting diodes as efficient blue-light and red-light emitting materials due to the tuning of the optical and electronic properties by the use of different electron donors （D） and electron acceptors （A）. The geometric and electronic structures of these compounds in the ground state are calculated using density functional theory （DFT） and the ab initio HF, whereas the lowest singlet excited states were optimized by ab initio single excitation configuration interaction （CIS）. All DFF calculations are performed using the B3LYP functional on 6-31G＊ basis set. The outcomes show that the highest occupied molecular orbitals （HOMOs）, lowest occupied molecular orbitals （LUMOs）, energies gaps, ionization potentials, electron affinities and reorganization energies of each molecular are affected by different D and A moieties and different substitute positions.展开更多
基金Project supported by the Major State Basic Research Development Program （No. 2002CB 613406）, and the National Natural Science Foundation of China （No. 20673045）.
文摘The purpose of this paper is to provide an in-depth investigation of the electronic and optical properties of two series of carbazole-based blue light-emitting dendrimers, including 1--6 six oligomers. These materials show great potential for application in organic light-emitting diodes as efficient blue-light and red-light emitting materials due to the tuning of the optical and electronic properties by the use of different electron donors （D） and electron acceptors （A）. The geometric and electronic structures of these compounds in the ground state are calculated using density functional theory （DFT） and the ab initio HF, whereas the lowest singlet excited states were optimized by ab initio single excitation configuration interaction （CIS）. All DFF calculations are performed using the B3LYP functional on 6-31G＊ basis set. The outcomes show that the highest occupied molecular orbitals （HOMOs）, lowest occupied molecular orbitals （LUMOs）, energies gaps, ionization potentials, electron affinities and reorganization energies of each molecular are affected by different D and A moieties and different substitute positions.
