Photovoltaic and spectroscopic properties of bacteriochlorin-based photosensitizer: molecular approach
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Photovoltaic and spectroscopic properties of bacteriochlorin‑based photosensitizer: molecular approach Samira Peymani1 · Mohammad Izadyar1 · Foroogh Arkan1 Received: 4 September 2020 / Accepted: 23 October 2020 © Springer Nature B.V. 2020
Abstract The biophotovoltaic features of the porphyrin- and bacteriochlorin-based solar cells in different media were investigated through quantum chemistry calculations. The results show that a decrease in the chemical potential and electrophilicity facilitates the charge transfer process. Also, the bacteriochlorins have a lower energy barrier of electron injection than that of porphyrin, because of a longer charge transfer distance and less electron–hole overlap. Moreover, nonpolar solvents accelerate the free charge production, due to the favorable changes in the exciton radius and exciton binding. Improved spectroscopic properties are observed for the dyes in the solvent medium, which may be related to an increment in the probability of the electronic transition and reduced band gaps. Based on the simulated absorption spectra, bacteriochlorins are the preferred light-harvesting materials than porphyrin in the visible region. Moreover, the development of the push–pull model in the bacteriochlorin structure increases their energy conversion ability, due to advanced quantum chemistry reactivity properties. According to the final efficiency, bacteriochlorins are the preferred candidates in comparison with porphyrin to be applied in the dye-sensitized solar cells, in agreement with the experimental results. Keywords Biophotovoltaic · Bacteriochlorin · Solar cell · Density functional theory · Charge transfer
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s1116 4-020-04317-2) contains supplementary material, which is available to authorized users. * Mohammad Izadyar [email protected] 1
Computational Chemistry Research Laboratory, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran
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Introduction Nowadays, one of the most important challenges in the world is the energy problem. The development of the industries leads to growing energy requirements. On the other hand, the problems of pollution, the loss of ozone, undesirable changes in the ecosystem via the greenhouses, originated from the fossil resources [1–3], increase the importance of the study on clean and renewable resources, such as solar energy [1, 4, 5]. Introduction and improvement of the dye-sensitized solar cells (DSSCs) by Grätzel and coworkers as well as the advantages, such as the low cost and efficient synthesis processes make them as promising candidates to convert solar energy to electricity [6–13]. The electricity generation by the DSSCs consists of several processes, such as the incident photon absorption by the photosensitizer, the excitation of electrons, the injection of photoelectron toward the conduction band (CB) of TiO2, loading the electrons through an external circu
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