Вплив позицій донор-акцептор на налаштування ефективних сонячних елементів, сенсибілізованих барвником: DFT/TD-DFT дослідження
Анотація
Молекулу антрацену було прийнято як π-сполучений місток для системи D–π–A з нітрогрупою CH3 та нітрогрупою NO2, що діють як донорна та акцепторна групи. Вплив антраценового з'єднання з донорною та акцепторною сторонами було оцінено на продуктивність сонячного елемента, сенсибілізованого барвником (DSSC). Положення донора та акцептора в цьому дослідженні змінювалися навколо антрацену. Теорія функціоналу густини (DFT) була використана на рівні теорії B3LYP. Донорна група могла зв'язуватися з антраценом у двох певних місцях, тоді як акцепторна група могла зв'язуватися з рештою антраценових місць, за винятком донорного місця. Були досліджені фотоелектричні та електронні властивості. Результати показали, що молекулярні барвники з найвищими показниками, D10A7, D10A8 та D1A6, придатні для використання як сенсибілізатори завдяки своїм енергетично вигідним фотоелектричним параметрам, які пояснюються потенціалом для інжекції та регенерації електронів.
Завантаження
Посилання
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