Investigation of suitable dye molecular framework focusing small driving force for electron injection and dye regeneration in NIR dyes for efficient photoconversion

2016 Fiscal Year Final Research Report

• Project/Area Number: 26410206
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Energy-related chemistry
• Research Institution: Kyushu Institute of Technology
• Principal Investigator: PANDEY SHYAM S. 九州工業大学, 大学院生命体工学研究科, 准教授 (60457455)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: Structural optimization / TD-DFT calculations / Far-red sensitizers / Squaraine dyes / Energy barrier mapping

Outline of Final Research Achievements

Combined theoretical and experimental approaches have been applied for the design and development of novel sensitizing dyes aiming towards the NIR photon harvesting. Utilizing a model far-red sensitive squaraine dye, TD-DFT theoretical calculations were performed to optimize the best calculation parameters giving minimum possible error between the calculated and experimental values of the energetics and electronic absorption spectrum. Optimization of calculation parameters gave only an error of 0.1 eV for the energy of HOMO and 40-60 nm in the absorption maximum tested for a series of squaraine dyes. It has also been found that it is possible to have facile electron injection and dye regeneration with the minimum energy barrier of 0.15 eV and 0.12 eV, respectively. This led to conclude that it is possible to design novel sensitizers having photon harvesting up to 1060 nm.

Free Research Field

化学（複合化学）