دانلود مقاله با موضوع مدلسازی محاسباتی و خصوصیات فسفول که در حساس کننده نور تری فنیل آمین
در قالب pdf و در 9 اسلاید،قابل ویرایش، شامل:
موضوع به انگلیسی:Computational modelling and characterisation of phosphole adopted in
triphenyl amine photosensitisers for solar cell applications
بخشی از متن:Considerable attention has been drawn towards modulation of organic dyes with the goal of realizing effective
dye sensitized solar cell (DSSC) using theoretical methods. In this respect, five D-π -A dyes containing
organophosphole compounds as π-bridge, and tertiary aromatic amine as donor (D)were designed and theoretically
investigated for dye-sensitized solar cells (DSSCs). These molecular dyes were simulated using Density
Functional Theory (DFT) and Time–Dependent Density Functional Theory (TDFT) to estimate their optical and
electronic properties, molecular reactivity indices, natural population analysis and Light Harvesting Efficiency
(LHE). The results showed that the position of the organophosphole molecules, as well as their nature, affects
the electronic and light harvesting propertiesmakingmodeled compoundsmore proficient solar cell sensitisers.
