مشخصات پژوهش

عنوان	Diphenylamine-based hole-transporting materials for excessive-overall performance perovskite solar cells: Insights from DFT calculations
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	hole-transporting materials (HTMs); DFT
چکیده	Density functional theory calculations were employed to identify the ability of some diphenylamine-based hole-transporting materials (HTMs) for use in top-performance perovskite solar cells. The effects of donor/acceptor electron groups and the new π-bridge section in the three-part of structures were investigated thoroughly. The results indicated that adding electron-withdrawing functional groups such as CN in the phenylazo-indol moiety and substituting electron donor groups such as CH3 in the NH2 hydrogen atoms of the diphenylamine section can cause higher power conversion light-harvesting efficiency in new HTMs. Also, the replacement of thieno [3,2-b] benzothiophene as a part of the π bridge with the phenyl group according to the optical and electronic structure properties improves the efficiency of the new phenylazoindole derivatives.
پژوهشگران	فرزاد ارحمتدی راد (نفر اول)، مهدی اسرافیلی دیزجی (نفر دوم)