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Constructing a small organic molecule by using the derivative of oxadiazole for photovoltaic applications

Optoelectronics Letters 2024年第12期20卷 728-735页

作者： hussein K.MEJBEL abdulrsool h.al-taher Fayez A.NAMAh Lafy F.al-BADRY Department of Physics College of Education for Pure ScienceUniversity of Thi-QarNassiriya 64001Iraq Directorate-General for Education Dhi Qar Nassiriya 64001Iraq Department of Physics College of ScienceUniversity of Thi-QarNassiriya 64001Iraq

Because of their elasticity,light weight,little cost,and wide-area applications,besides a notable increase in power conversion efficiency(PCE),organic solar cells(OSCs)have recently caught the concern of numerous *** the current project,we created a variety of organic small compounds as donor materials by using Gaussian *** design approach entails swapping the core part,which is benzothiadiazole(BT),based on a derivative of oxadiazole,as the terminals on both sides of the prototype compound(RM)with a variety of fragments to improve the electronic and optic characterization and performance for PCE in *** theoretical consideration under density-functional theory(DFT)and time-dependent density functional theory(TD-DFT)at the B3LYP/6-31G(d,p)basis set was made to find the maximum absorption wavelength λ_(max),the efficiency of light harvesting(LhE),excitation energy(E_(x)),highest occupied molecular orbital(hOMO)and lowest occupied molecular orbital(LOMO)levels,energy band gap(E_(g)),dipole moment(ρ),the density of state(DOS),ionization potential(IP),electron affinity(EA),fill factor(FF),and open circuit voltage(V_(oc))of molecules RM and TS studied in a methodical *** values revealed that proposed compounds T1T4 can be encouraging materials for manufacturing OSCs as a donor tiny compound with acceptor PC6BM to predict a rise in PCE owing to their possession of proper values for some optical and electronic features,like the lowest hOMO level,narrower band gaps,and a greater absorption wavelength compared with the reference model RM.

关键词： derivative donor orbital

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