Theoretical investigations on electronic and charge transport properties of novel organic semiconductors – Triisopropylsilylethynyl(TIPS)-functionalized anthradifuran and anthradithiophene derivatives

Theoretical Investigations on Molecular Packing Motifs and Charge Transport Properties of a Family of Trialkylsilylethynyl-Modified Pentacenes/Anthradithiophenes

“…Furthermore, the λ e s of TAS-PEN and TAS-ADT are much larger than their λ h s. Combined with the analyses in the previous section, one can immediately conclude that all of these molecules are more suitable for the applications as hole transport materials. This phenomenon has been observed from both experiments and theoretical computations. ,,, As a result, we will only focus on the λ h s in the following. To better comprehend the origin of the λ h , the contribution of each normal mode to the λ h s for these molecules is calculated and plotted in Figure .…”

“… a Values obtained at the B3LYP/6-31++G**//B3LYP/6-31G* level of theory in ref . b Values obtained at the B3LYP/D95­(d)+ level of theory in ref . …”

“…Wu et al evaluated the intrinsic hole mobility of 0.622 cm 2 V –1 s –1 for TIPS-ADT single crystal using the Marcus theory. They also found that the hole transport of TIPS-ADT single crystal exhibits remarkable anisotropic behaviors . Troisi et al and Geng et al.…”

Theoretical investigations on charge transport properties of tetrabenzo[a,d,j,m]coronene derivatives using different density functional theory functionals (B3LYP, M06-2X, and wB97XD)

“…The transfer matrix elements for holes and electrons can be estimated by halving these values. The mean squares of the charge transfer matrix elements of the coronene derivatives were calculated using equation (7) according to the Boltzmann distribution using the energies of the dimers at different dihedral angles (E i ) and the corresponding matrix elements (t i ) at a temperature of 298.15 K. The root of <t 2 > is the charge transfer matrix element t. 53 The carrier transport rates, µ, were also calculated for the nine molecules using equations ( 3) and ( 4)…”

“…At present, highly reliable and computationally cheap quantum chemical methods, such as density functional theory (DFT), are being widely used in the field of organic optoelectronics to validate the results of experimental studies and to predict the performance of novel organic semiconductor molecules. Based on DFT quantum chemistry, researchers have calculated and predicted the intrinsic electron and hole transport rates of organic molecular systems with various molecular structures, substituents, or hybridizations, including molecular derivatives such as thiophene, 2 bithiazole, 3 tetracene, 4 anthracene, 5,6 pentacene, [7][8][9] heptacenes, 10 diindole-diimide, 11 perylene, 12,13 triphenylene, 14,15 truxene, 16,17 coronene, 18 and phthalocyanine. 19,20 These theoretical studies on the relationship between the molecular structures of different systems and their charge transport properties are extremely useful for guiding experimental studies.…”