Achieving Improved Solar Absorbance of Small Organic Dyes Featuring Quinoidized Five-Membered Heterocycles. Issue 1667 (28th July 2014)

• Record Type: Journal Article
• Authors: Tu, Wei Han; Tan, Yi Yin; Manzhos, Sergei
• Is Part Of: MRS proceedings. Issue 1667:(2014)
• Publication Date: 2014-07-28
• Subjects: absorption, -- electronic structure, -- organic; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/opl.2014.736
• Languages: English
• ISSNs: 0272-9172

Abstract

ABSTRACT: We present rational computational design of phenothiazine dyes for dye-sensitized solar cells containing different five-membered rings (thiophene, furan, and selenophene) by a combined strategy of modified conjugation order and functionalization leading to the quinoidization of the ring. We predict that it is possible to lower the excitation energy by 20% vs. the parent dye by the combination of: change in the conjugation order of the methine unit, its functionalization by the CN group, and replacement of the thiophene ring by furan.