Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods

Autor:	Prof. Numbury Surendra Babu
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	2 7-carbazole D-A-D monomers DFT/TD-DFT method Optoelectronic properties open-circuit voltage Chemistry QD1-999
Zdroj:	ChemistryOpen, Vol 11, Iss 2, Pp n/a-n/a (2022)
Druh dokumentu:	article
ISSN:	2191-1363 20210027
DOI:	10.1002/open.202100273
Popis:	Abstract The new donor‐acceptor‐donor (D‐A‐D) monomers have been studied using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) methods to evaluate the optoelectronic and electronic properties for bulk heterojunction (BHJ) organic solar cells. The TD‐DFT method is combined with a hybrid exchange‐correlation functional using the B3LYP method in conjunction with a polarizable continuum model (PCM) and a 6–311G basis set to predict the excitation energies and absorption spectra of all monomers. The predicted bandgap (Eg) of the monomers decreasing in the following order D1
Databáze:	Directory of Open Access Journals
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