Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective.

ABSTRACT: The organic compounds are known as an emerging class in the field of nonlinear optical (NLO) materials. In this paper, D-π-A configured oxygen containing organic chromophores (FD2-FD6) were designed by incorporating various donors in the chemical structure of FCO-2FR1. This work is also inspired by the feasibility of FCO-2FR1 as an efficient solar cell. Theoretical approach involving DFT functional i.e., B3LYP/6-311G(d,p) was utilized to achieve useful information regarding their electronic, structural, chemical and photonic properties. The structural modifications revealed significant electronic contribution in designing HOMOs and LUMOs for the derivatives with lowered energy gaps. The lowest HOMO-LUMO band gap obtained was 1.223 eV for FD2 compound in c

SUBMITTER: Khalid M 

PROVIDER: S-EPMC9947268 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature