APPROACHES

Multiscale Simulations

Predictions of some solid-state properties, such as charge mobility, require multiscale simulations. A multiscale simulation involves several different levels of theory with different accuracies and achievable simulation timescales, including:

Quantum mechanical approaches
Classical molecular dynamics
Kinetic Monte Carlo simulations

We aim at developing reliable multiscale computational protocols for solid-state properties predictions.

Related Publications

Predictions of glass transition temperature

Glass transition temperature prediction of disordered molecular solids

Kun-Han Lin*, Leanne Paterson, Falk May, Denis Andrienko*

npj Computational Materials 2021, 7, 1-7

Predictions of charge mobility and solid-state IE and EA

Molecular library of OLED host materials—Evaluating the multiscale simulation workflow

Anirban Mondal, Leanne Paterson, Jaeyoung Cho, Kun-Han Lin, Bas van der Zee, Gert-Jan AH Wetzelaer, Andrei Stankevych, Alexander Vakhnin, Jang-Joo Kim, Andrey Kadashchuk, Paul WM Blom, Falk May, Denis Andrienko

Chemical Physics Reviews 2021, 2, 031304

Structure-Packing-Property Relations

The understanding of structure-packing-property relations (SPPR) provides us insights into material/molecular design and film-processing control. In many cases, these relations are sophisticated and not accessible via experimental approaches. In this context, computations can be extremely useful for revealing the SPPR of the target system.

Related Publications

Multiarm and substituent effects on hole mobility

Multiarm and Substituent Effects on Charge Transport of Organic Hole Transport Materials

Kun-Han Lin, Antonio Prlj, Liang Yao, Nikita Drigo, Han-Hee Cho, Mohammad Khaja Nazeeruddin, Kevin Sivula, Clémence Corminboeuf

Chemistry of Materials 2019, 31, 6605-6614

Alkyl chain length effect on hole mobility

How does alkyl chain length modify the properties of triphenylamine-based hole transport materials?

Kun-Han Lin, Antonio Prlj, Clémence Corminboeuf

Journal of Materials Chemistry C 2018, 6, 960-965

Hexyl chain and heteroatoms effects on hole mobility

A Rising Star: Truxene as a Promising Hole Transport Material in Perovskite Solar Cells

Kun-Han Lin, Antonio Prlj, Clémence Corminboeuf

The Journal of Physical Chemistry C 2017, 121, 21729-21739

Molecular LEGO Approach

Tailoring molecules for target applications is similar to combining the "just right" molecular LEGO bricks using the "just right" way. In fact, the popular donor-acceptor (D-A) approach, mainly used for tuning frontier orbitals and optical properties, is one successful example demonstrating the usefulness of this concept. We would like to generalize this concept and use it for properties other than optical gaps. Recently, we developed FB-REDA and FB-ECDA for evaluating contributions from molecular building blocks to reorganization energy and electronic coupling, respectively.

Related Publications

Evaluation of fragment-contributions to electronic coupling

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Kun-Han Lin, Clémence Corminboeuf

The Journal of Physical Chemistry A 2020, 124, 10624-10634

Evaluation of fragment-contributions to reorganization energy

FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors

Kun-Han Lin, Clémence Corminboeuf

Physical Chemistry Chemical Physics 2020, 22, 11881-11890

Computational Screening

Computational screening is probably the best way to fully exploit the power of versatile organic synthesis. By filtering out compounds that are far from the "sweet spot" in the target-properties space, we can put the organic synthesis efforts on a small number of promising candidates. Therefore, developing automatic and efficient computational workflows can definitely accelerate the discovery of novel compounds. We developed workflows for the screening of TADF emitters for single-layer OLEDs and NFA for organic solar cells.

Related Publications

TADF emitters for single-layer OLEDs

Virtual Screening of TADF Emitters for Single-Layer OLEDs

Kun-Han Lin*, Gert-Jan A. H. Wetzelaer, Paul W. M. Blom and Denis Andrienko*

Frontier in Chemistry 2021, 9, 1080

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