Rational design and characterization of high-efficiency planar A-蟺-D-蟺-A type electron donors in small molecule organic solar cells: A quantum chemical approach

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• 作者：Dongmei Wang^a ; ^b ; Weilu Ding^a ; Zhiyuan Geng^a ; ^{zhiyuangeng@126.com" class="auth_mail} ; ^{gengzhiyuan@126.com" class="auth_mail} ; ^{wangdongmay@163.com" class="auth_mail} ; Li Wang^c ; Yun Geng^c ; Zhongmin Su^c ; Hailing Yu^d
• 关键词：A. Organic compounds ; C. Ab initio calculations ; D. Electronic structure ; D. Optical properties
• 刊名：Materials Chemistry and Physics
• 出版年：16 June, 2014
• 年：2014
• 卷：145
• 期：3
• 页码：387-396
• 全文大小：2079 K

文摘

Taking the reported donor DR3TBDT as reference, a series of A-蟺-D-蟺-A type donor molecules involving different planar donor cores were designed and investigated by using density functional theory (DFT)/time-dependent DFT methods. Preliminary calculations on geometries, energy levels and spectrum properties show that four of the designed molecules (4, 5, 12 and 13) could become potential donor replacements of DR3TBDT due to their good planarity, larger light harvesting efficiencies and similar exciton migration capability. Additionally, several factors influencing on short-circuit current density (J_sc) were analyzed by in-depth quantum chemical investigations on the transition density matrix, charge transfer indexes, exciton binding energy and Gibbs free energy loss in charge dissociation process. Comparative analyses demonstrate that 4 with indaceno[1,2-b:5,6-b鈥瞉dithiophene donor core has more significant electron transfer character and favorable exciton dissociation capability for enhancing the J_sc, and would be potentially promising donor material in organic solar cells.