Computational Designing of Low Energy Band Gap of New Donor-Acceptor (D-A) Copolymer Monomers for Organic Solar Cells: DFT and TD-DFT Study

Abstract

Via this look at efforts have been made to increase a chain of latest donor-acceptor (D-A) systems through the usage of 4-methoxy-2,7,nine-trimethyl-9H-carbazole (2,7-MMCB) as a electron donor and benzo[c][1,2,5] oxadiazole (BCO); benzo[c] [1,2,5] thiadiazole (BCT); benzo[c][1,2,5]selenadiazole (BCS); [1,2,5]oxadiazolo[3,4-c]pyridine (OCP); [1,2,5] thiadiazolo [3,4-c]pyridine (TCP); [1,2,5] selenadiazolo [3,4-c]pyridine (SCP); [1,2,5] oxadiazolo[3,4-d]pyridazine (ODP); [1,2,5] thiadiazolo[3,4-d]pyridazine (TDP) as electron acceptors. In this work, we executed calculations of DFT and TD-DFT/B3LYPmethod with /6-31G basis. Calculated and explored theoretical expertise of the HOMO, LUMO oenergies, the band gap (Eg), and the open-circuit voltage (Voc) of the studied compounds. To take a look at the relationship between molecularstructure and optoelectronic properties, the consequences of the extraordinary acceptor effect on the geometries and optoelectronic residences of those substances were discussed. The outcomes acquired show how the digital residences can be modified with many lessons of acceptors through the substituent and suggest that 2,7MMCB-ODP, 2,7MM CB-TDP, and 2,7MM CB-SDP are these compounds as suitable candidates for optoelectronic packages in solar cells inclusive of BHJ.