Quantitative mobility evaluation of organic semiconductors using quantum dynamics based on density functional theory

2018 ◽  
Vol 98 (23) ◽  
Author(s):  
Hiroyuki Ishii ◽  
Jun-ichi Inoue ◽  
Nobuhiko Kobayashi ◽  
Kenji Hirose
Keyword(s):  
Density Functional Theory ◽  
Organic Semiconductors ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Functional Theory

scholarly journals Predicting band gaps of semiconductors with quantum chemistry

2020 ◽  
Vol 246 ◽  
pp. 00006
Author(s):  
Anneke Dittmer
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Band Gap ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Band Gaps ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Electrostatic Embedding

The following article gives a brief introduction to quantum chemistry and its application to the prediction of band gaps of inorganic and organic semiconductors. Two important quantum chemistry concepts —Density Functional Theory (DFT) and Coupled Cluster Theory (CC)— are shortly explained. These two concepts are used to calculate the optical and the transport band gap of a set of semiconductors modelled with an electrostatic embedding approach.

scholarly journals Remarkable charge-transfer mobility from [6] to [10]phenacene as a high performance p-type organic semiconductor

2018 ◽  
Vol 20 (13) ◽  
pp. 8658-8667 ◽  
Author(s):  
Thao P. Nguyen ◽  
P. Roy ◽  
Ji Hoon Shim
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Organic Semiconductors ◽  
High Performance ◽  
Density Functional ◽  
Dft Calculation ◽  
High Efficiency ◽  
Electronic Devices ◽  
Functional Theory ◽  
P Type

A density functional theory (DFT) calculation predicts phenacene as one of the most promising organic semiconductors for high efficiency electronic devices.

Fused Heterocyclic Aromatics as Potential Organic Semiconductors: a Theoretical Study

2008 ◽  
Vol 1091 ◽  
Author(s):  
Faleh Al Tal ◽  
Phuong-T T. Pham ◽  
Mariam Ali Al-Maadeed ◽  
Mamoun M. Bader
Keyword(s):  
Density Functional Theory ◽  
Organic Semiconductors ◽  
Heterocyclic Compounds ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structural Modifications ◽  
Heterocyclic Aromatics ◽  
The Impact

AbstractWe report herein the results of density functional theory calculations of the geometric and electronic structure for a series of fused heterocyclic compounds. These molecules were compared with the corresponding carbocyclic oligoacenes, which are currently being experimentally investigated for use as organic semiconductors. The impact of various structural modifications on this class of compounds on the calculated structures is examined. The results of our calculations reveal that such materials hold exceptional promise as organic semiconductors.

scholarly journals Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Open Physics ◽  
2013 ◽  
Vol 11 (9) ◽  
Author(s):  
Basile Curchod ◽  
Thomas Penfold ◽  
Ursula Rothlisberger ◽  
Ivano Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Linear Response ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Classical Trajectory ◽  
Ab Initio Molecular Dynamics ◽  
Nuclear Forces ◽  
Functional Theory

AbstractWe review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

2019 ◽  
Author(s):  
Anika Schulz ◽  
Christoph R. Jacob
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Test Case ◽  
Correct Description ◽  
Functional Theory ◽  
Fractional Charge ◽  
Intermolecular Charge Transfer ◽  
Model Complex

Efficient quantum-chemical methods that are able to describe intermolecular charge are crucial for modeling organic semiconductors. However, the correct description of intermolecular charge transfer with density-functional theory (DFT) is hampered by the fractional charge error of approximate exchange-correlation (xc) functionals. Here, we investigate the charge transfer induced by an external electric field in a tetrathiafulvalene--tetracyanoquinodimethane (TTF--TCNQ) complex as a test case. For this seemingly simple model system, a supermolecular DFT treatment fails with most conventional xc functionals. Here, we present an extension of subsystem DFT to subsystems with a fractional number of electrons. We show that within such a framework it becomes possible to overcome the fractional charge error by enforcing the correct dependence of each subsystem's total energy on the subsystem's fractional charge. Such a subsystem DFT approach allows for a correct description of the intermolecular charge transfer in the TTF--TCNQ model complex. The approach presented here can be generalized to larger molecular aggregates and will thus allow for modeling organic semiconductor materials accurately and efficiently. <br>

H+H2 quantum dynamics using potential energy surfaces from density functional theory

2003 ◽  
Vol 375 (1-2) ◽  
pp. 162-166 ◽  
Author(s):  
David M Grant ◽  
Philip J Wilson ◽  
David J Tozer ◽  
Stuart C Althorpe
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Surfaces

scholarly journals Heterocycle Effects on the Liquid Crystallinity of Terthiophene Analogues

Materials ◽  
2019 ◽  
Vol 12 (14) ◽  
pp. 2314 ◽  
Author(s):  
David Ester ◽  
Declan McKearney ◽  
Khrystyna Herasymchuk ◽  
Vance Williams
Keyword(s):  
Density Functional Theory ◽  
Organic Semiconductors ◽  
Self Assembly ◽  
Density Functional ◽  
Liquid Crystalline ◽  
Variable Temperature ◽  
Phase Behaviour ◽  
Scanning Calorimetry ◽  
Functional Theory ◽  
Thiadiazole Ring

Liquid crystalline self-assembly offers the potential to create highly ordered, uniformly aligned, and defect-free thin-film organic semiconductors. Analogues of one of the more promising classes of liquid crystal semiconductors, 5,5”-dialkyl-α-terthiophenes, were prepared in order to investigate the effects of replacing the central thiophene with either an oxadiazole or a thiadiazole ring. The phase behaviour was examined by differential scanning calorimetry, polarized optical microscopy, and variable temperature x-ray diffraction. While the oxadiazole derivative was not liquid crystalline, thiadiazole derivatives formed smectic C and soft crystal lamellar phases, and maintained lamellar order down to room temperature. Variation of the terminal alkyl chains also influenced the observed phase sequence. Single crystal structures revealed the face-to-face orientation of molecules within the layers in the solid-state, a packing motif that is rationalized based on the shape and dipole of the thiadiazole ring, as corroborated by density functional theory (DFT) calculations. The solution opto-electronic properties of the systems were characterized by absorption and emission spectroscopy, cyclic voltammetry, and time-dependent density functional theory (TD-DFT).

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