Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters
Muhammad Irfan, Javed Iqbal, Sana Sadaf, Bertil Eliasson, Usman Ali Rana, Salah Ud-din Khan and Khurshid Ayub
Version of Record online: 25 FEB 2017 | DOI: 10.1002/qua.25363
Four Donor–Acceptor–Donor (D–A–D) type molecules with triphenylamine as donor moiety, thiophene as bridge, and thiazolothiazole as acceptor unit were computationally designed. All the designed molecules have excellent photovoltaic parameters with respect to reference molecule “R” but among designed donor molecules, one manifests lowest band gap, frontier molecular orbital energy levels, and distinctive broad due to stronger electron withdrawing groups. Such substituents contribute to the red shifts of absorption spectra and better stabilities for designed molecules.