Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review

作     者：FU Yao-Tsung YI YuanPing COROPCEANU Veaceslav RISKO Chad AZIZ Saadullah G. BRDAS Jean-Luc 

作者机构：School of Chemistry & Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology Key Laboratory of Organic Solids Beijing National Laboratory for Molecular Sciences (BNLMS) Institute of Chemistry Chinese Academy of Sciences Department of Chemistry King Abdulaziz University 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2014年第57卷第10期

页      面：1330-1339页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：supported by the Deanship of Scientific Research of King Abdulaziz University under an International Collaboration Grant(D-001-433) the Office of Naval Research(N00014-14-1-0171 P00001) the National Science Foundation under the STC Program(DMR-0120967) the CRIF Program(CHE-0946869) 

主　　题：organic photovoltaics organic-organic interface multi-scale simulations 

摘      要：We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations.