Computational methods for design of organic materials with high charge mobility

Abstract

Charge carrier mobility is at the center of organic electronic devices. The strong couplings between electrons and nuclear motions lead to complexities in theoretical description of charge transport, which pose a major challenge for the fundamental understanding and computational design of transport organic materials. This tutorial review describes recent progresses in developing computational tools to assess the carrier mobility in organic molecular semiconductors at the first-principles level. Some rational molecular design strategies for high mobility organic materials are outlined.

Optoelectronic and Semiconducting Properties of Conjugated Polymers Composed of Thiazolo[5,4-d]thiazole and Arene Imides Linked by Ethynylene Bridges

“…34,35,52 In the case of symmetrically arranged polymers, e 1 = e 2 as the infinite chains can be considered as equivalent molecules in the crystal and equation (6) and (7) can be written as. 3,34,45,52 ‫ݐ|‬ ଵଶ ି | = ா ಽశభ ିா ಽ ଶ (8)…”

“…In typical π-conjugated organic crystal materials with small bandwidths (< 1eV) and at room temperature, the charge migration after injection is generally described by a hopping mechanism, 34,35 where the molecular and lattice vibrations in addition to the coupling with the charge carriers (i.e. the molecular packing as well the conformation of a single molecule) controls the transport efficiency.…”

“…These t 12 values were obtained from the band structure of two stacked, isolated chains at the Γ point as half the energy splitting of the HO and LU Crystal Orbital (CO) levels. 34,53 Similar to the E bind landscapes, t 12 values were also scanned as a function of the x-and y-axes displacement of a polymer chain keeping fixed z = 3.5 Å (a typical π-stacking distance)…”

Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization

“…In recent years, new OSCs have been designed and improved through computational modeling [4][5][6] and virtual high-throughput screening [7][8][9]. Modeling energy and charge transport properties is also essential for understanding structure-property relationships and thus for rationally designing novel OSCs [10][11][12][13][14][15][16].…”

“…In recent years, new OSCs have been designed and improved through computational modeling [4][5][6] and virtual high-throughput screening [7][8][9]. Modeling energy and charge transport properties is also essential for understanding structure-property relationships and thus for rationally designing novel OSCs [10][11][12][13][14][15][16].The low-energy optical excitations in OSCs lead to the formation of a bound electron-hole (e-h) pair, a Frenkel exciton. Excitonic properties of organic crystals are substantially different from those of isolated molecules, owing to excitonic couplings, near-field interactions between electronic transitions [17][18][19][20].…”