11254

10345

كارشناسي ارشد

ماده چگال

اصفهان: دانشگاه صنعتي اصفهان، دانشكده فيزيك

1394

يازده، 80ص.: مصور

اسماعيل عبدالحسيني سارسري

جواد هاشمي فر

مجتبي اعلايي، وحيد سالاري

1395/02/19

فيزيك

ID10345

Ab initio study of electronic optical and vibrational properties of nano dye molecule N 3 N 3 N 3 I N 3 I2 Elaheh Shomali e shomali@ph iut ac ir Jan 12 2016 Department of Physics Isfahan University of Technology Isfahan 84156 83111 IranDegree M Sc Language PersianSupervisor Dr I Abdolhosseini Sarsari abdolhosseini@cc iut ac irAdvisor Dr S J Hashemifar hashemifar@cc iut ac irAbstractHuman beings due to the growing needs for energy and concern of the disadvantages of fossil fuels en viormental pollution and consumption of resources has begun to use renewable energy resources Oneof these resources that is clean free and always available is solar energy and one of the ways to use it is manufacturing solar cells There are diffrent types of solar cells Common solar cells including siliconsolar cells despite of their good efficiency have high production costs In the meantime dye sensitizedsolar cells have acceptable efficiency transparency and high flexibility and because of their low manu facturing costs are more considered These cells formed of a thin layer of metal oxide semiconductorssuch as T iO2 or ZnO and the dye molecule on it Dye molecule absorbs the radiation spectrum to celland become excited Afterward excited electron injection into the metal oxide conduction band leads tooxidation of the dye By moving electrons between metal oxide particles an electric field and then an elec tric current is created and this current is transferred through an external circuit to the electrolyte solutionand dye molecule obtain electron from redox couple in the electrolyte solution and finaly regenerationhappens with returning to the ground state So the role of redox couple is to transfer electrons In this thesis dye sensitized solar cell based on nano dye molecule N3 has been investigated The mainfocus is on the interface between the electrolyte dye and the complexes that is formed due to regenera tion of dye In this thesis the calculation is done using the Quantum Espresso and FHI aims packagesthat are pseudopotentials and full potentials codes respectively and validity of pseudopotentials has beenconfirmed through equality of calculated energy gap with both codes The main target of this research isstudy of the absorption spectra of metalliferous dye molecule N3 and its complexes using density func tional theory and turbo TDDFT code We also determinded the reaction path of dye regeneration byNudged Elastic Band NEB method IR spectrum and vibrational spectra phonon spectrum in Gammapoint of various configurations of dye molecule were calculated We also found that complexes of N3dye molecule and transition states formed in reactions are magnetic Keywords Dye sensitized solar cell IR spectrum Phonon spectrum Optical absorption spectrum NEB method

اسماعيل عبدالحسيني سارسري

جواد هاشمي فر

مجتبي اعلايي، وحيد سالاري