Abstract
A series of three donor molecules (DPP-B, DPP-N and DPP-P) based on diketopyrrolopyrrole (DPP) sharing the similar backbone of D-π-A-π-D have been investigated. In these molecules, substituents such as pyrene, naphthalene and benzene act as the electron donating end groups, DPP as the central core unit and thiophene has been used as a bridge between donor and acceptor fragments. Theoretical calculations have been carried out with the help of density functional theory (DFT) and time-dependent functional theory (TD-DFT). For the optimization of geometry of investigated molecules, DFT functional B3LYP/6-31g(d) has been used and TD-B3LYP/6-31g(d) has been used to obtain the best results of calculations inexcited state. DPP-P has been considered a suitable donor molecule among all investigated molecules as it manifests the suitable value of Eg of 2.24 eV and showed the stronger absorption λmaxof 611 nm. Hence, this study reveals that investigated donor molecules are suitable for high performance organic solar cell devices
Highlights
The need for energy is increasing worldwide due to population and industrial growth
Our studies revealed that the density of the charge in the Highest occupied molecular orbitals (HOMOs)-1 and lowest unoccupied molecular orbitals (LUMOs)+1 is dispersed over the molecule in the case of DPP-B and DPP-N
Pyrene, naphthalene and benzene act as electron donating end groups, and DPP acts as the central core unit
Summary
The need for energy is increasing worldwide due to population and industrial growth. Available resources on the planet are getting exhausted due to the rapid growth of population and developmental activities [1]. A sharp increase in the use of naturally existing solar energy has been observed because of the gradual increase in the interest of renewable clean energy [2]. Solar cells work on the principal of photovoltaic effect where extra energy is provided to electrons when they are activated in the presence of sunlight. In this phenomenon, the electrons get excited and transform from a lower energy state into a higher energy state when exposed to sunlight. As a result of this activation, the number of free electrons and holes will produce electricity [3]
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