Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells.

ABSTRACT: This quantum mechanical study focuses on the designing of twelve (MPAM1-MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). MPAM1-MPAM6 have been designed by the substitution of thiophene-bridged end-capped acceptors on both side terminals of reference (MPAR). MPAM7-MPAM12 are tailored by adopting the same tactic on one side terminal only. MPW1PW91/6-311G (d,p) has been employed for all computational simulations. MPAM12 revealed the highest λ_max at 639 nm in dichloromethane (DCM) solvent with the lowest E _g of 1.78 eV and

SUBMITTER: Rasool A 

PROVIDER: S-EPMC8757340 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature