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학술발표회초록보기

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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 A theoretical study of small molecules as donor and acceptor materials for OPV applications

등록일
2013년 8월 29일 16시 43분 24초
접수번호
1163
발표코드
PHYS.P-404 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
고은지, 김동욱*
경기대학교 화학과, Korea
Small molecules have been designed for donor and acceptor materials for organic photovoltaic (OPV) applications. These materials consist of thiophene and various electron accepting units. DFT level of theory were employed for the investigation. Upon charge transfer, however, these materials are subject to the so-called broken-symmetry, due to the symmetric molecular structure and hence unrestricted HF calculations were conducted for ionic radical states. It turned out that the wavefunctions for cationic state were delocalized mainly over thiophene units while those for anionic state were dominated by electron accepting units. IPs and EAs for these materials are computed to be compatible with those of well-studied materials, suggesting that these materials can be applied for OPV applications.

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