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학술발표회초록보기

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  • 09월 04일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 First-principles molecular modeling for electronic/photovoltaic applications

등록일
2014년 9월 4일 16시 59분 45초
접수번호
1526
발표코드
PHYS1-2 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 09시 : 30분
발표형식
심포지엄
발표분야
물리화학 - Computational Chemistry in Materials and Biology
저자 및
공동저자
장윤희*, Yves Lansac1
광주과학기술원(GIST) 신소재공학, Korea
1University of Tours, France
※ 국외소속으로 등록된 저자의 승인여부는 최소 3일이내 발표자 email로 알려드립니다.
승인 1건
With a series of (time-dependent) density functional theory calculations, force field development, and molecular dynamics simulations, we try to understand the working principles of various organic and inorganic materials used in non-volatile memories, field-effect transistors and organic solar cells, and try to design a high-performance low-cost material or architecture for electronic and photovoltaic applications. Several examples include: (1) push-pull-type low-band-gap polymers used in bulk heterojunction organic solar cells and their structure, electronic structure, optical properties, charge transfer rates, power conversion efficiencies and stabilities; (2) shuttlecock-shaped fullerene derivatives known to exhibit a rectification behavior when self-assembled between gold electrodes and their field-dependent self-assembly and orientation-dependent charge transport; and (3) graphene-based channel materials whose on/off ratio is improved by a thin-film deposition of ferroelectric polymer such as polyvinylidene fluoride.

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