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

作　　者：Hussein K.MEJBEL Abdulrsool H.AL-TAHER Fayez A.NAMAH Lafy F.AL-BADRY 

机构地区：[1]Department of Physics,College of Education for Pure Science,University of Thi-Qar,Nassiriya 64001,Iraq [2]Directorate-General for Education Dhi Qar,Nassiriya 64001,Iraq [3]Department of Physics,College of Science,University of Thi-Qar,Nassiriya 64001,Iraq

出　　处：《Optoelectronics Letters》2024年第12期728-735,共8页光电子快报（英文版）

摘　　要：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 researchers.In the current project,we created a variety of organic small compounds as donor materials by using Gaussian 09.Our 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 OSCs.Careful 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 manner.Calculated 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 

分 类 号：O626[理学—有机化学] TM914.4[理学—化学]