Exploring the Effect of Electron Withdrawing Groups on Optoelectronic Properties of Pyrazole Derivatives as Efficient Donor and Acceptor Materials for Photovoltaic Devices

Multifunctional pyrazole derivative, i.e. 3-amino-1-(5-hydroxy-3-methyl-1H-pyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile ( PBCC ) has been synthesized and characterized. To shed light on various properties of interests, the ground state geometry was optimized by adopting Density Functional Theory (PBE/TZ2P). The effect of different functionals on the absorption wavelengths was studied by using Time-Domain DFT (TDDFT), e.g. GGA functional PBE,...