Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells
Muhammad Bilal Ahmed Siddique, Riaz Hussain, Sabir Ali Siddique, Muhammad Yasir Mehboob, Zobia Irshad, Javed Iqbal, Muhammad Adnan
Abstract
Abstract The increasing demand for energy expedited the development of efficient photovoltaic materials. Herein, four triphenylamine based push pull donor materials ( D1‐D4 ) have been designed. The optical, electronic, photophysical properties and excited state energy of D1‐D4 have been investigated theoretically through DFT calculations at B3LYP/6‐31G (d,p) level of theory and compared with reference molecule R . The theoretical study of the designed molecules ( D1 ‐ D4 ) and reference molecule R with TD−B3LYP/6‐31G (d,p) level of theory was carried out both in gaseous and solvent (Chloroform/CPCM) phase to investigate their excited state properties. All the designed molecules D1 ‐ D4 exhibited broad and intense absorption peaks in the visible spectrum from 300 nm to 450 nm range with narrow HOMO‐LUMO energy gaps as compared to reference R . The dipole moment of designed molecules D1 ‐ D4 are higher than reference molecule R in both gas and solvent phase which may help to enhance the photovoltaic stability of organic solar cells devices. The open‐circuit voltages of designed molecules, D1‐D4 and the reference molecule R compared to PCBM are 0.71 V, 0.66 V, 0.54 V, 0.63 V, and 0.63 V, respectively. The % ETC for designed molecules insolvent as well as in the gas phase is lower than the reference molecule R which enables them to excite rapidly both in gas and solvent phase respectively. The hole and electron transfer mobilities values indicate that the designed molecules have a better electron and hole transport mobility values as compared to reference molecule R . Furthermore, conceptualized molecules are better and thus are recommended to experimentalists for out‐looking future developments of solar cells.