• 대한화학회지
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• 제55권3호
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• pp.354-363
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• 2011

3개의 적색 발광 Ir(III) 착물들인 $(fpmqx)_2Ir$(L) {fpmqx=2-(4-fluorophenyl)-3-methyl-quinoxaline; L=triazolylpyridine (trz) (1); L=picolinate (pic) (2) and L=acetylacetonate (acac) (3)}의 전자 구조, 흡수 및 인광 메커니즘, 전기 발광(EL) 특성을 양자화학적으로 연구하였다. 계산 결과에 따르면, 1의 HOMO는 강한 ${\eth}$-전자 받개 능력을 갖는 trz 부분에 편재되어 있으며, 2와 3의 HOMO는 Ir d-오비탈 과 페닐 고리 ${\pi}$-오비탈의 결합이라는 것을 나타내었다. 이 논문에서는 1-3사이의 인광 수득률과 차이에 대하여 연구하였으며, 1과 3보다 2의 EL 효율이 더 큰 이유를 합리적으로 설명하였다.

• Bulletin of the Korean Chemical Society
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• 제34권7호
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• pp.2093-2098
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• 2013

Density functional theory (DFT) was used to determine the ground state geometries of indigo and new design dyes (IM-Dye-1 IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. All the calculations were performed in both gas and solvent phase. The LUMO energies of all the dyes were above the conduction band of $TiO_2$, while the HOMOs were below the redox couple (except IM-Dye-3). The HOMO-LUMO energy gaps of new design dyes were smaller as compared to indigo. All new design dyes were strongly red shifted as compared to indigo. The improved light harvesting efficiency (LHE) and free energy change of electron injection ${\Delta}G^{inject}$ of new designed sensitizers revealed that these materials would be excellent sensitizers. The broken coplanarity between the benzene near anchoring group having LUMO and the last benzene attached to TPA unit in all new design dyes consequently would hamper the recombination reaction. This theoretical designing will the pave way for experimentalists to synthesize the efficient sensitizers for solar cells.