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서지반출
Time-Dependent Density Functional Theory Study on Cyclopentadithiophene-Benzothiadiazole-Based Push-Pull-Type Copolymers for New Design of Donor Materials in Bulk Heterojunction Organic Solar Cells
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  • Time-Dependent Density Functional Theory Study on Cyclopentadithiophene-Benzothiadiazole-Based Push-Pull-Type Copolymers for New Design of Donor Materials in Bulk Heterojunction Organic Solar Cells
  • Time-Dependent Density Functional Theory Study on Cyclopentadithiophene-Benzothiadiazole-Based Push-Pull-Type Copolymers for New Design of Donor Materials in Bulk Heterojunction Organic Solar Cells
저자명
Ku. Ja-Min,Kim. Dae-Kyun,Ryu. Taek-Hee,Jung. Eun-Hwan,Lansac. Yves,Jang. Yun-Hee
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 3호|pp.1029-1036 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

Push-pull-type copolymers - low-band-gap copolymers of electron-rich fused-ring units (such as cyclopentadithiophene; CPDT) and electron-deficient units (such as benzothiadiazole; BT) - are promising donor materials for organic solar cells. Following a design principles proposed in our previous study, we investigate the electronic structure of a series of new CPDTBT derivatives with various electron-withdrawing groups using the time-dependent density functional theory and predict their power conversion efficiency from a newlydeveloped protocol using the Scharber diagram. Significantly improved efficiencies are expected for derivatives with carbonyl [C=O], carbonothioyl [C=S], dicyano [$C(CN)_2$] and dicyanomethylene [C=$C(CN)_2$] groups, but these polymers with no long alkyl side chain attached to them are likely to be insoluble in most organic solvents and inapplicable to low-cost solution processes. We thus devise several approaches to attach alkyl side chains to these polymers while keeping their high efficiencies.