Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for o
- PDF / 3,663,321 Bytes
- 19 Pages / 595.276 x 790.866 pts Page_size
- 98 Downloads / 207 Views
Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells Riaz Hussain1,*, Muhammad Yasir Mehboob1 , Muhammad Usman Khan1,*, Muhammad Khalid2, Zobia Irshad3, Rafia Fatima4, Abida Anwar5, Saba Nawab1, and Muhammad Adnan3,* 1
Department of Chemistry, University of Okara, Okara 56300, Pakistan Department of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan 3 Graduate School, Department of Chemistry, Chosun University, Gwangju 501-759, Republic of Korea 4 Department of Chemistry, The University of Lahore, Lahore, Pakistan 5 Institute of Chemistry, University of Punjab, Lahore, Pakistan 2
Received: 5 October 2020
ABSTRACT
Accepted: 13 November 2020
Hole transport materials (HTMs), especially dopant-free hole transport materials, are getting attention in enhancing the power conversion efficiencies and stabilities of organic solar cells (OSCs). Herein, we have designed efficient dopant-free HTMs (DM1–DM5) from an outstanding synthetic DFM molecule (having 20.6% PCE). Photo-physical, photovoltaic, optoelectronic and structuralproperty relationship of newly designed molecules are extensively studied and compared with DFM (R). Density functional theory (DFT) and time-dependentdensity functional theory (TD-DFT) have been employed to investigate the alignment of frontier molecular orbitals (FMOs), optical properties, density of states along with transition density matrix, binding and excitation energy, reorganizational energies and for open-circuit voltages of all newly designed molecules. Red-shifting in absorption spectrum offers high power conversion efficiencies, and our tailored molecules exhibit red-shifting in absorption spectrum (kmax = 391–429 nm) as compared to R (kmax = 396 nm). In addition, our all designed molecules expressed better hole transport ability (kh = 0.0056–0.0089 eV) as compared to R (kh = 0.0101 eV). Similarly, DM1–DM5 disclosed narrow HOMO–LUMO energy gap which causes maximum charge transfer from excited HOMO to excited LUMO. The theoretical study of DM3/ PC61BM and DM3/Y6 complexes is also performed in order to understand the shifting of charge between donor and acceptor molecules. Results of all analysis clearly show the efficient designing of dopant-free (DM1–DM5) molecules and
Ó
Springer Science+Business
Media, LLC, part of Springer Nature 2020
Handling Editor: Kevin Jones.
Address correspondence to E-mail: [email protected]; [email protected]; [email protected]; [email protected]
https://doi.org/10.1007/s10853-020-05567-6
J Mater Sci
their possible potential to fabricate a high performance and stable organic solar cells devices. Therefore, the theoretical proposed molecules are recommended to experimentalists for future highly efficient organic solar cells.
GRAPHICAL ABSTRACT
Introduction Organic hole transport materials-based solar cells gained immense interest due to constantly increased efficiencies. Usually metal halide-based solar c
Data Loading...
