A bacteriochlorin-based structure with a good planarity in charge transfer in DSSCs

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 350

متن کامل این مقاله منتشر نشده است و فقط به صورت چکیده یا چکیده مبسوط در پایگاه موجود می باشد.
توضیح: معمولا کلیه مقالاتی که کمتر از ۵ صفحه باشند در پایگاه سیویلیکا اصل مقاله (فول تکست) محسوب نمی شوند و فقط کاربران عضو بدون کسر اعتبار می توانند فایل آنها را دریافت نمایند.

استخراج به نرم افزارهای پژوهشی:

لینک ثابت به این مقاله:

شناسه ملی سند علمی:

IRANCC20_162

تاریخ نمایه سازی: 28 اردیبهشت 1398

چکیده مقاله:

A dye molecule based on the bacteriochlorin (Bacteriochlorins are planar, highly conjugated macrocyclic molecules [1]), LS-01, as a sensitizer in the dye-sensitized solar cells (DSSCs) has been investigated. This molecule has a D-π-A architecture (bacteriochlorin as donor, ethynyl-phenyl as π spacer and carboxylic acid as anchoring/acceptor group) that via an anchoring group is connected to the TiO2 surface. In this work, a possible relationship between the dye structure and the performance of the DSSC has been investigated. The dye was optimized at the DFT/M06-2X/6-31G(d,p) level of theory [2]. Excited state calculations were done by using the TD-DFT/M06-2X/6-311++G (d,p) level of theory. The dihedral angle of dye between anchored group and π spacer, π spacer and donor moiety are ~ 0.13° and ~ 0.7° respectively. Therefore, this good planarity can increase the π-conjugation and facilitates the injection of photoexcited electrons into the TiO2 semiconductor. The results of the DFT and TD-DFT calculations show the negative values for ΔGing. (-1.690 eV), which means that the electron injection process from the excited dye to the TiO2 is spontaneous. This result is accordance with the structural planarity mentioned above.

نویسندگان

Samira Peymani

Computational Chemistry Research Lab, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran

Mohammad Izadyar

Computational Chemistry Research Lab, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran

Foroogh Arkan

Computational Chemistry Research Lab, Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran