پديد آورنده :
مسجدي، منيره
عنوان :
خواص اپتيكي برخي مولكول هاي رنگدانه اي بدون فلز ﴿Dye﴾ با استفاده از روش TD-DFTB
مقطع تحصيلي :
كارشناسي ارشد
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده فيزيك
صفحه شمار :
شش،116ص.: مصور،جدول،نمودار
يادداشت :
ص.ع.به فارسي و انگليسي
استاد راهنما :
مجتبي اعلائي
استاد مشاور :
اسماعيل عبدالحسيني سارسري
توصيفگر ها :
سلول خورشيدي رنگدانه اي , نانو مولكول رنگدانه اي , نظريه تابعي چگالي ﴿DFT﴾ , نظريه تابعي چگالي وابسته به زمان ﴿TDDFT﴾ , تابعي چگالي تنگابست ﴿DFTB﴾ , تابعي چگالي تنگابست وابسته به زمان ﴿TD-DFTB﴾ , نرم افزار+DFTB
تاريخ نمايه سازي :
94/1/18
استاد داور :
جواد هاشمي فر، فرهاد فضيله
چكيده انگليسي :
Optical properties of some Dye metal free molecules A TD DFTB perspective Monireh Masjedi monireh masjedi@ph iut ac ir Nov 22 2014 Department of Physics Isfahan University of Technology Isfahan 84156 83111 IranDegree M Sc Language PersianSupervisor Dr Mojtaba Alaei m alaei@cc iut ac ir Abstract Nowadays Considering to increased population consumption of di erent types of energies areincreasing e most consuming form of the energies are fossil oil and gas fuels which they are notrenewable and will be runing out in the near future As a result Human Being is interested to useof renewable resources such as solar energy that can turn into electrical energy by using di erentmethods One of these methods is the use of the solar cells One types of solar cells is dye solar cellwhich is cheap and has an acceptable e ciency and also has decorative applications In this thesis the dye molecules which are used in dye solar cell are studied by using Time Dependent DensityFunctional Tight Binding TD DFTB TD DFTB method is Time dependent density functional the ory TDDFT based on the Tight Binding TB model TD DFTB method compared to the TDDFTmethod reduces computation time one or two orders of magnitude In this thesis gap of energies forsome dye nano molecules which are used in the dye solar cell are calculated by TD DFTB methodand results of calculation are in accordance with experiment and other computational methods ecomputational speed is about 2 orders of magnitude greater than TDDFT method It seems amongnano dye molecules Opv3 cooh is more appropriate for a dye solar cell because the energy gap ofthis molecule is in range of visible wavelengths the range with highest power radiation Keywords Dye solar cell Dye nano molecule Density Functional eory DFT Time Dependent Density Functional eory TDDFT Density Functional Tight Binding DFTB Time Dependent Density Functional Tight Binding TD DFTB DFTB code
استاد راهنما :
مجتبي اعلائي
استاد مشاور :
اسماعيل عبدالحسيني سارسري
استاد داور :
جواد هاشمي فر، فرهاد فضيله
