Theoretical Design of Dithienopicenocarbazole-Based Molecules by Molecular Engineering of Terminal Units Toward Promising Non-fullerene Acceptors.

ABSTRACT: Dithienopicenocarbazole (DTPC), as the kernel module in A-D-A non-fullerene acceptors (NFA), has been reported for its ultra-narrow bandgap, high power conversion efficiency, and extremely low energy loss. To further improve the photovoltaic performance of DTPC-based acceptors, molecular engineering of end-capped groups could be an effective method according to previous research. In this article, a class of acceptors were designed via bringing terminal units with an enhanced electron-withdrawing ability to the DTPC central core. Their geometrical structures, frontier molecular orbitals, absorption spectrum, and intramolecular charge transfer and energy loss have been systematically investigated on the basis of density functional theory (DFT) and time-dependent density functional theory (TD

SUBMITTER: Feng J 

PROVIDER: S-EPMC7674677 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature