Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.

Context: The purpose of the S01-S05 series of end-capped modified donor chromophores is to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical modeling, the photophysical and photoelectric characteristics of the S01-S05 geometries are examined.

Method: The influence of side chain replacement on multiple parameters, including the density of states (DOS), molecular orbital analysis (FMO), exciton-binding energy (E), molecular electrostatic potential analysis, dipole moment (μ), and photovoltaic characteristics including open circuit voltage (V), and PCE at minimal energy state geometries, has been investigated employing density functional theory along with TD-DFT analysis.

Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells.

In this theoretical research, four donor molecules with diphenylamine subphthalocyanine (SubPc) as a common core, flanked with various electron-withdrawing groups at the central position containing Methyl-2-cyanoacrylate in C1, 3-methyl-5-methylene-2-thioxothiazolidin-4-one in C2, 2-(2-methylene-1-oxo-1H-inden-3(2H)-ylidene) malononitrile in C3, and Methyl-2-(5-methylene-4-oxo-2-thioxothiazoliden-3-yl) acetate in C4, have been designed. To analyze photovoltaic applications of all the studied molecules (C1-C4), quantum chemical simulations i.e.

Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell.

In this theoretical study, quantum chemical analysis of five novel non-fullerene donor molecules designed from recently reported highly efficient (11.5%) donor molecule P2TBR, containing non-fused ring central thiophene-benzene-thiophene core, 2-D benzodithiophene donors, and end capped 3-methylrhodanine acceptors, has been performed to evaluate the photovoltaic parameters and their application in organic solar cells. These donor molecules consist of centrally introduced acrylonitrile acceptors in between thiophene-benzene-thiophene core of P2TBR, namely M1.