TD-DFT calculations of the excited states of metalloporphyrins relevant to organic solar photovoltaic cells

被引：4

作者：

Agnihotri, Neha ^{[1
]}

Steer, Ronald P. ^{[1
]}

机构：

[1] Univ Saskatchewan, Dept Chem, Saskatoon, SK S7N 5C9, Canada

来源：

JOURNAL OF PORPHYRINS AND PHTHALOCYANINES | 2014年 / 18卷 / 06期

基金：

加拿大自然科学与工程研究理事会;

关键词：

metalloporphyrins; TD-DFT calculations; electronic excited states; triplet-triplet annihilation; solar photovoltaic cells; ELECTRONIC-STRUCTURES; ZINC PORPHYRIN; UP-CONVERSION; PHOTOPHYSICS; SPECTRA; COMPLEXES; TRIPLET; SINGLET; TETRAPHENYLPORPHYRIN; APPROXIMATION;

D O I：

10.1142/S1088424614500230

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The molecular orbital energies and symmetries, electronic state energies and symmetries, and orbital compositions and oscillator strengths for one-photon radiative transitions up to an energy of 4 eV have been calculated by DFT and TD-DFT methods for 15 d(0) and d(10) metalloporphyrins. Data for both singlet and triplet excited states are reported and used to identify potential candidates for use as photon upconverters by homomolecular triplet-triplet annihilation.

引用

页码：475 / 492

页数：18

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