Theoretical Studies of Photophysical Properties of D-π-A-π-D-Type Diketopyrrolopyrrole-Based Molecules for Organic Light-Emitting Diodes and Organic Solar Cells.

Ruifa Jin,Wenmin Xiao,Xiaofei Zhang

doi:10.3390/molecules25030667

Abstract

A series of D–π–A diketopyrrolopyrrole(DPP)-based small molecules were designed for organic light-emitting diode(OLEDs) and organic solar cell(OSCs) applications. Applying the PBE0/6-31G(d,p) method, the ground state geometry and relevant electronic properties were investigated. The first excited singlet state geometry and the absorption and fluorescent spectra were simulated at the TD-PBE0/6-31G(d,p) level. The calculated results revealed that the photophysical properties were affected through the introduction of different end groups. Furthermore, the electronic transitions corresponding to absorption and emission exhibited an intramolecular charge transfer feature. Our results suggest that the designed molecules acted not only as luminescent for OLEDs, but also as donor materials in OSCs. Moreover, they can also be used as potential electron transfer materials for OLEDs and OSCs.

Highlights

Organic semiconductors have attracted considerable interest in recent years due to their advantages over their inorganic counterparts, such as low-cost, lightweight, and flexible electronic devices [1,2,3,4,5].In particular, small-molecule-based organic semiconductors are expected to open new possibilities in terms of optoelectronic applications in organic electronic devices including organic light-emitting diodes (OLEDs), organic solar cells (OSCs), and field effect transistors (FETs)
On the basis of Mulliken population analysis, we investigated the distribution patterns of frontier molecular orbitals (FMOs) using percentage contributions from DPP, π-bridge(BB), and end group(EG) moieties by means of partial density of states (PDOS)
Several D–π–A-type DPP-based small molecules were designed for OLED and OSC applications

Summary

Introduction

Organic semiconductors have attracted considerable interest in recent years due to their advantages over their inorganic counterparts, such as low-cost, lightweight, and flexible electronic devices [1,2,3,4,5]. Small-molecule-based organic semiconductors are expected to open new possibilities in terms of optoelectronic applications in organic electronic devices including organic light-emitting diodes (OLEDs), organic solar cells (OSCs), and field effect transistors (FETs). Small-molecule-based organic semiconductors exhibit strong absorption and emission, high fluorescence quantum yields, and good charge carrier mobility [6]. It is critically important to design and synthesize efficient multifunctional materials. These materials can serve as efficient light emitters in OLEDs, donor material for OSCs, and, simultaneously, charge transport materials [7,8]

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