The electronic, photo-physical, and nonlinear optical (NLO) properties of small molecules
from nitrobenzofurazan (NBD) derivatives have been fine-tuned through the introduction of …

Three examples of organic π-conjugated systems, based on both diketopyrrolopyrrole (DPP)
and nitrobenzofurazan (NBD) were theoretically designed as host fluorescent materials that …

In this report, DFT and TDDFT calculations used to explain the noticeable difference in the
power conversion efficiencies (PCEs) of three reported triphenylamine-based organic dyes …

Novel derivatives of OD1 with D–A2–π–A1 configuration have been designed. The
calculated geometrical parameters and optoelectronic properties are compared with those of …

Organic light-emitting diode (OLED) devices fabricated using iridium complexes have
attracted great attention from researchers for decades due to their high efficiency and opto …

The electronic structures and photophysical properties of three newly designed pyrene (PY)
core arylamine derivatives as hole-transporting materials (HTMs) have been studied by DFT …

In dye-sensitized solar cells (DSSCs), the dye material plays a crucial role in determining the
amount of electrical current obtained, which is the primary outcome of the cell. Therefore, it is …

We present a comprehensive theoretical study on the optical and electronic properties of the
organic conjugated dimer containing the 4H-cyclopenta [2, 1-b: 3, 4-b'] dithiophen-4-one, as …

In perovskite solar cells (PSCs), the state-of-art Spiro-OMeTAD, which used as a hole-
transporting material (HTM), suffered from complicated multistep synthesis and difficult …

Two types of difluorinated conjugated systems incorporating bridged cyclopentadithiophene,
alternating fumaronitrile and 1, 3, 4-oxadiazole were designed and theoretically studied by …