ArticleInternational journal of molecular sciences2023
Study of the Electronic Interaction between NiO and Short Polythiophene Chains towards Solar Photon Harvesting.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The sustainable production of energy is a field of interest to which a new requirement is now imposed: the need to be respectful of the environment. New materials and techniques are being developed, but environmental concerns impose the necessity of keeping research active towards the development of green energy. For this reason, we present the study of short polythiophene (PTh) chains (three and five monomers) and their interaction with nickel oxide, looking for properties related to solar photon harvesting in order to produce electricity. The models of the molecules were developed, and the calculations were performed with an M11-L meta-GGA functional, specially developed for electronic structure calculations. The theoretical explorations demonstrated that the geometry of the PTh molecules suffer little distortion when interacting with the NiO molecule. The calculated value of
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