Molecular Design toward High Hole Mobility Organic Semiconductors: Tetraceno[2,3-<i>c</i>]thiophene Derivatives of Ultrasmall Reorganization Energies

Kuo, Ming‐Yu; Liu, Chia-Chun

doi:10.1021/jp9065423

Cited by 24 publications

(17 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…. This order of magnitude agrees with other results presented in the literature 15,16,20,42,43 . Moreover, it is worthwhile to stress that intrinsic charge mobility is difficult to obtain experimentally.…”

supporting

confidence: 93%

Polaron Diffusion in Pentathienoacene Crystals

Pereira

Sousa

Giozza

et al. 2020

Sci Rep

View full text Add to dashboard Cite

Molecular crystals have been used as prototypes for studying the energetic and dynamic properties of charge carriers in organic electronics. The growing interest in oligoacenes and fused-ring oligothiophenes in the last two decades is due, in particular, to the success achieved in conceiving pentacene-based organic photovoltaic devices. In the present work, a one-dimensional Holstein-Peierls model is designed to study the temperature-dependent polaron transport in pentathienoacene (PTA) lattices. The tight-binding Hamiltonian employed here takes into account intra and intermolecular electron-lattice interactions. Results reveal that polarons in PTAs can be stable structures even at high temperatures, about 400 K. During the dynamical process, these charge carriers present a typical 1D random walk diffusive motion with a low activation energy of 13 meV and a room temperature diffusivity constant of 1.07 × 10 −3 cm 2 s −1. Importantly, these critical values for the polaron diffusion and activation energy are related to the choice of model parameters, which are adopted to describe pristine lattices.

show abstract

supporting

confidence: 93%

Polaron Diffusion in Pentathienoacene Crystals

Pereira

Sousa

Giozza

et al. 2020

Sci Rep

View full text Add to dashboard Cite

show abstract

“…It has been demonstrated reliable to study the organic conjugated molecules [4,10,33]. In the solid state the reorganization energy is mostly from the internal energy relaxation when charge transport and the contribution from the environment to the reorganization energy could be neglected [34][35][36].…”

Section: Theoretical Methodologymentioning

confidence: 99%

Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives

Chai

Wen

Han

2011

Organic Electronics

View full text Add to dashboard Cite

“…It is only in the past decade that n-type materials have begun to attract researchers' interest and some promising organic electronegative conjugated compounds have been put forward subsequently. [24][25][26][27][28][29][30][31] Attaching electron-withdrawing substituents such as CN, Br, and F to the p-conjugated ring or functionalizing the conjugated cores can lower the molecular orbital energy level and provide stronger electron affinities, which will facilitate the injection of electrons. Pentacene, as one of the most widely studied organic semiconductors, exhibits satisfying p-type properties with superior charge mobility.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron‐withdrawing substituent

et al. 2011

View full text Add to dashboard Cite

Attaching electron-withdrawing substituent to organic conjugated molecules is considered as an effective method to produce n-type and ambipolar transport materials. In this work, we use density functional theory calculations to investigate the electron and hole transport properties of pentacene (PENT) derivatives after substituent and simulate the angular resolution anisotropic mobility for both electron and hole transport. Our results show that adding electronwithdrawing substituents can lower the energy level of lowest unoccupied molecular orbital (LUMO) and increase electron affinity, which are beneficial to the electron injection and ambient stability of the material. Also the LUMO electronic couplings for electron transport in these pentacene derivatives can achieve up to a hundred meV which promises good electron transport mobility, although adding electron-withdrawing groups will introduce the increase of electron transfer reorganization energy. The final results of our angular resolution anisotropic mobility simulations show that the electron mobility of these pentacene derivatives can get to several cm 2 V À1 s À1 , but it is important to control the orientation of the organic material relative to the device channel to obtain the highest electron mobility. Our investigation provide detailed information to assist in the design of n-type and ambipolar organic electronic materials with high mobility performance.

show abstract

Molecular Design toward High Hole Mobility Organic Semiconductors: Tetraceno[2,3-c]thiophene Derivatives of Ultrasmall Reorganization Energies

Cited by 24 publications

References 53 publications

Polaron Diffusion in Pentathienoacene Crystals

Polaron Diffusion in Pentathienoacene Crystals

Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives

Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron‐withdrawing substituent

Contact Info

Product

Resources

About