Optoelectronic and charge‐transport properties of truxene, isotruxene, and its heteroatomic (N, O, Si, and S) analogs: A DFT study

Abstract

The main objective of this work is to provide a detailed study of optoelectronic and charge‐transport properties of truxene, isotruxene, and their heteroatomic analogs (azatruxene and isoazatruxene, oxatruxene and isooxatruxene, silatruxene and isosilatruxene, and thiatruxene and isothiatruxene). Systematic studies of these molecules were performed by means of the density functional theory (DFT) and time‐dependent DFT (TD‐DFT) calculations. Electronic excitations (absorption spectra), reorganization energies (hole‐ and electron‐transport properties), electron affinities (EAs), ionization potentials (IPs), hole extraction potentials (HEPs), and electron extraction potentials (EEPs) for all the molecules were reported. Based on the comparative study, it is showed that thiatruxenes (isothiatruxene) are better hole‐transport materials than other truxene (isotruxene) analogs.

In silico design of 2D polymers containing truxene-based platforms: insights into their structural and electronic properties

“…Note that similar observations have been previously reported for the isolated trigonal building units. [40][41][42] (ii) Considering the effects of the p-bridge, the insertion of a phenylene spacer between the cores exerts a slight impact on the HOMO and LUMO energy levels when compared to the directly connected systems, suggesting a minor influence on the p-electron delocalization between platforms. This is in consonance with the similar distortions found for both the directly connected and phenylene-bridged systems.…”

“…[36][37][38][39] However, while isolated truxene-based molecules have been amply theoretically explored, a systematic study of their 2D conjugated polymers has not yet been reported. [40][41][42] In this work, we performed an exhaustive investigation of truxene-based 2D conjugated polymers with the aim to explore their chemical structure-electronic property relationships to guide the design of novel optimized 2D materials. To this end, we combined an oligomer approach with periodic boundary conditions (PBC) calculations for the 2D lattices.…”

Combined experimental and density functional theory studies on novel 9‐(4/3/2‐cyanophenyl)‐9H‐carbazole‐3‐carbonitrile compounds for organic electronics

“…The EAa (EAv) values are higher for the molecule p-CNCbzCN among all the molecules, suggesting there is efficient electron injection in LUMO level of this molecule. [67,68] In Table 5, calculated values of IP and EA are tabulated. From Table 5, it is observed that the calculated IP a (IP v ) values for ortho-substituted molecule is 7.43 eV (7.49 eV) and is smallest among all the isomers.…”

Synthesis of Hexaazatruxenes by Consecutive N−H/C−H Coupling Using a Hypervalent Iodine Reagent and Evaluation of Their Photophysical Properties

“…Among the reported heterotruxenes, azatruxenes have been proven to provide high hole mobility, enhancing hole transport and being widely used in hole-transporting materials (HTMs) of perovskite solar cells (PSCs) and efficient deep-blue emission OLED. [9][10][11][12][13][14] Although heteroatom-containing truxenes are expected to be building blocks with good photophysical properties, to the best of our knowledge, no examples of truxenes containing more than three heteroatoms have been reported.…”