Theoretical study of synergetic effect between halogenation and pyrazine substitutions on transport properties of silylethynylated pentacene

Abstract

Combining quantum-tunneling-effect-enabled hopping theory with kinetic Monte Carlo simulation and dynamic disorder effects, the charge transport properties of a series of N-hetero 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-PEN) derivatives with halogen substitutions were studied.

Effect of Sulfur Substitution on Charge Transport Ability of Benzopyrazine-Fused Tetracene Derivatives: A Theoretical Study

“…This indicates that the intramolecular hole transport ability was hindered, whereas the intramolecular electron transport ability was enhanced. This trend is similar to that observed in chlorine-substituted pentacene derivatives [26], in which fluorine substitution increased λ h and λ e , whereas chlorine substitution increased λ h but decreased λ e . This was reported to be due to the formation of π-orbitals between the vacant d-orbital of chlorine and the pentacene backbone.…”

Theoretical study of the tuning role of β-methylthio or β-methylselenyl on the charge-transport properties of acenedithiophenes derivatives

“…31 However, in solid materials, the contribution of the former to the overall reorganization energy is far less than that of the latter, so the influence of the former can be ignored in the calculation and analysis. 32 Therefore, the hole/electron reorganization energies ( λ h/e ) is represented by the following formula: 33 λ h/e = E h/e ( Q N ) − E h/e ( Q h/e ) + E N ( Q h/e ) − E N ( Q N )where E is the energy, Q represents the geometry, and the subscripts N, h, and e represent the different states of the molecule, which are neutral, cationic, and anionic, respectively. In our calculations, all the molecular optimizations in the system were completed at the B3LYP/6-311+G(d,p) level in the Gaussian16 34 program.…”

Synergistic effects of side-functionalization and aza-substitution on the charge transport and optical properties of perylene-based organic materials: a DFT study

“…39,40 The charge hopping rate ( K ) in the organic crystal can be calculated using the following equation:where the symbols used to describe the corresponding physical quantities have their usual meanings. 41…”

“…where the symbols used to describe the corresponding physical quantities have their usual meanings. 41 From the above equation (eqn (1)) it is recognized that the transfer rates of holes/electrons (K h /K e ) are proportional to the squares of the intermolecular electronic coupling (V ij ), and the charge transfer rates of holes and electrons are further denoted by V h and, respectively. The value of V ij can be computed by the site-energy correction method as follows:…”