Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study
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- 作者：Katherine Paredes-Gila ; b ; katepagi@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Fernando Mendizabalb ; c ; hagua@uchile.cl" class="auth_mail" title="E-mail the corresponding author ; Dayá ; n Pá ; ez-Herná ; ndeza ; c ; Ramiro Arratia-Pé ; reza ; c
- 关键词：N-annulated perylene Zn-porphyrin ; Solar cell ; Computational studies ; TiO2 model
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：514-527
- 全文大小：2274 K
文摘
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WW6m with a bulky donor group and two ethynylene spacers allow high light absorption.
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DOS results showed that WW6m@TiO2 present the narrowest band gap (1.53 eV).
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ΔGinject predict that WW7m-WW8m will be more efficient than WW3m-WW4m.
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The dye regeneration is a spontaneous process similar in all the dyes.