4 th International Eurasian Conference on Science, Engineering and Technology (EurasianSciEnTech 2022, Ankara, Türkiye, 14 - 16 Aralık 2022, ss.1108-1111
Pyrazole derivatives have noteworthy attention in optoelectronic field since they demonstrate distinctive
properties in semiconducting devices such as organic light emitting diodes (OLEDs), nonlinear optical
(NLO) and solar cells. organic field effect transistors (OFETs). Therefore, to investigate the charge
transport properties of the molecules, we utilised the information of 3D molecular structure of the molecules
and their reorganization energies by considering the crystallographic studies and quantum chemical
calculation methods. According to our results, we found that our molecules can be used for p-type
semiconducting materials with the high charge transport rate and they ensure the good method to create
new pyrazole molecules for high device performance. in optoelectronic field.