Modeling of efficient charge transfer materials of 4,6-di(thiophen-2-yl)pyrimidine derivatives: Quantum chemical investigations

An investigation on the key features of a D–π–A type novel chalcone derivative for opto-electronic applications

“…The smaller IP a /IP v values of the chalcone derivative studied compared to 4,6-di(thiophen-2-yl)pyrimidine, i.e., 0.99/0.88 eV show that 2,4,5-TMBC would be procient hole transport material when compared to 4,6-di(thiophen-2-yl)pyrimidine. 57,[94][95][96] The larger EA a /EA v values of the chalcone derivative compared to 4,6di(thiophen-2-yl)pyrimidine, i.e., 0.11/0.7 eV show that the former would be superior electron transporter when compared to the latter. The smaller computed l (e) value of the chalcone derivative compared to the l (h) value demonstrates that it would be a better electron transport material.…”

Computational Designing of Triphenylamine Dyes with Broad and Red‐shifted Absorption Spectra for Dye‐sensitized Solar Cells using Multi‐Thiophene Rings in π‐Spacer

“…Structures of the dyes were optimized using the B3LYP functional and 6‐31 + G* basis set; these optimized structures were used to compute absorption wavelength maxima (λ max ), excitation energy ( E g ), and oscillator strengths ( f ) for the 20 states in the frame work of time domain density functional theory (TD‐DFT) with Perdew, Burke and Ernzerhof (PBE) functional . Solvent effect (methanol) was taken into account using the conductor‐like polarizable continuum model (CPCM) …”

The effect of anchoring groups on the electro-optical and charge injection in triphenylamine derivatives@Ti6O12

“…[18][19][20] It has been revealed that B3LYP/6-31G** and TD-B3LYP/6-31G** levels of theory are reasonable and precise choices for TPA sensitizers. 21 Preat et al investigated the charge transport properties of TPA-based sensitizers by optimizing the ground-state geometries at B3LYP/6-31G** level and found an adequate approach.…”