کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
8071166 1521392 2018 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Interfacial properties of high-order aggregation of organic dyes: A combination of static and dynamic properties
ترجمه فارسی عنوان
خواص تعاملی تجمع بالا از رنگ های آلی: ترکیبی از خواص استاتیک و پویا
کلمات کلیدی
رنگ سلول های خورشیدی حساسیت شده، رنگ ارگانیک، تجمع مرتبه بالا، اتصال الکترونیکی دینامیک مولکولی،
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی انرژی (عمومی)
چکیده انگلیسی
Aggregation is inevitable for the organic dyes, and it is difficult to evaluate its effects due to its complexity. Herein, we combine first principles and molecular dynamics (MD) simulations to explore the influence of aggregation on the optical and electronic properties for THI-BTZ-2T-C. If only the static properties are considered, the configuration of dye is not varied greatly when the adsorbed dyes are increased from monomer to hexamer. However, the absorption spectrum varies regularly with the increased aggregation order. In addition, the contribution of different orbitals of various atoms to density of states (DOS) gradually increases with the aggregation order increasing. When dynamics simulation is performed, the torsion between different components of dye is enlarged. Meanwhile, the perpendicular model is altered during the dynamics simulations, the dye would like to bend towards the TiO2 surface. Moreover, the electronic coupling is greatly improved during the molecular dynamics simulations especially for the H-aggregation. The dye aggregation mainly affects the electrons injection process resulting in the reduction of the photoelectric conversion efficiency for dye sensitized solar cells (DSSCs). Reduction of perfect face to face stacking would be an efficient pathway to weaken the aggregation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Energy - Volume 158, 1 September 2018, Pages 537-545
نویسندگان
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