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Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs
The effects of substituting electron withdrawing and electron donating functional groups on the electronic and optical properties of angular naphthodithiophene (aNDT) were studied. Substitutions were made to the aNDT molecule at position 2 and 7, respectively. The computed ionization parameters and...
Autores principales: | Jothi, B., Stephen, A. David, Selvaraju, K., Al-Sehemi, Abdullah G. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10241866/ https://www.ncbi.nlm.nih.gov/pubmed/37287618 http://dx.doi.org/10.1016/j.heliyon.2023.e16740 |
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