SYSTEMS OF INTEREST

Organic Materials for Photocatalytic HER

Hydrogen is considered not only a good energy carrier but also an important reactant in the production of ammonia. According to Global Hydrogen Review 2021, the consumption of hydrogen is 90 Mt in 2020, which is almost exclusively generated from fossil fuels. This results in close to 900 Mt of CO2 emissions. In order to obtain hydrogen in a more sustainable way, the photocatalytic hydrogen evolution reaction (HER) is considered a promising candidate, which generates hydrogen from water with the input energy of sunlight. Our goal is to:

Understand the mechanism of photocatalytic HER using multiscale simulations (see APPROACH).
Propose materials design principles.
Search for promising organic photocatalysts using computational approaches (see APPROACH).

Figure is taken from J. Phys. Chem. C 2019, 123, 42, 25531

Related Publications

Linear conjugated polymers

Symmetry‐breaking of Dibenzo [b, d] thiophene Sulfone Enhancing Polaron Generation for Boosted Photocatalytic Hydrogen Evolution

Wei-Cheng Lin, Yi-Hsiang Wu, Yu-En Sun, Mohamed M Elsenety, Wan-Chi Lin, Jui-Chen Yen, Hung-Kai Hsu, Bo-Han Chen, Hung-Yi Huang, Chia-An Chang, Tse-Fu Huang, Ying-Rang Zhuang, Yuan-Ting Tseng, Kun-Han Lin, Shang-Da Yang, Chi-Hua Yu, Ho-Hsiu Chou*

Angewandte Chemie 2024, e202407702. [link]

Overcoming small-bandgap charge recombination in visible and NIR-light-driven hydrogen evolution by engineering the polymer photocatalyst structure

Mohamed Hammad Elsayed, Mohamed Abdellah, Ahmed Zaki Alhakemy, Islam M. A. Mekhemer, Ahmed Esmail A. Aboubakr, Bo-Han Chen, Amr Sabbah, Kun-Han Lin, Wen-Sheng Chiu, Sheng-Jie Lin, Che-Yi Chu, Chih-Hsuan Lu, Shang-Da Yang, Mohamed Gamal Mohamed, Shiao-Wei Kuo, Chen-Hsiung Hung, Li-Chyong Chen, Kuei-Hsien Chen and Ho-Hsiu Chou*

Nature Communications 2024, 15, 707. [link]

Sulfide Oxidation on Ladder-Type Heteroarenes to Construct All-Acceptor Copolymers for Visible-Light-Driven Hydrogen Evolution

Wei‐Cheng Lin, Chih‐Li Chang, Chin‐Hsuan Shih, Wan‐Chi Lin, Ze‐ Yu Lai, Je‐Wei Chang, Li‐Yu Ting, Tse‐Fu Huang, Yu‐En Sun, Hung‐Yi Huang, Yu‐Tung Lin, Jia‐Jen Liu, Yi‐Hsiang Wu, Yuan‐Ting Tseng, Ying‐Rang Zhuang, Bing‐Heng Li, An‐Chung Su, Chi‐Hua Yu, Chin‐Wen Chen, Kun‐Han Lin, U‐Ser Jeng, Ho‐Hsiu Chou*

Small 2023, 2302682. [link]

Conjugated Microporous polymers

Conjugated Microporous Polymers Incorporating Thiazolo [5, 4-d] thiazole Moieties for Sunlight-Driven Hydrogen Production From Water

Maha Mohamed Samy, Islam MA Mekhemer, Mohamed Gamal Mohamed*, Mohamed Hammad Elsayed, Kun-Han Lin, Yi-Kuan Chen, Tien-Lin Wu, Ho-Hsiu Chou*, Shiao-Wei Kuo*

Chemical Engineering Journal 2022, 446, 137158 [link]

Stable and Blue Emitters for OLEDs

The long lifetime of high-energy triplet states in blue emitters results in the decay of organic emitters. Several design strategies have been proposed to enhance the reverse intersystem crossing rate (rISC), reducing the triplet lifetime. Our goal is to search for stable and blue emitters using different computational approaches (see APPROACH). In addition, we are interested in searching for promising emitters for single-layer OLEDs that simplify the manufacturing process.

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

Non-Fullerene Acceptors for OPVs

Efficiencies of organic solar cells have practically doubled since the development of non-fullerene acceptors (NFAs). However, generic chemical design rules for donor-NFA combinations are still lacking. Our recent work (see Related Publications below) shows that an NFA with acceptor-donor-acceptor (ADA) molecular architecture and a ≈75 Debye Å molecular quadrupole moment is beneficial. Following this finding, our goal is to search for promising ADA NFAs that can beat the current state-of-the-art Y6 molecule.

Related Publications

Proposing chemical design rules for NFAs

Chemical Design Rules for Non‐Fullerene Acceptors in Organic Solar Cells

Anastasia Markina, Kun‐Han Lin, Wenlan Liu, Carl Poelking, Yuliar Firdaus, Diego Rosas Villalva, Jafar I Khan, Sri HK Paleti, George T Harrison, Julien Gorenflot, Weimin Zhang, Stefaan De Wolf, Iain McCulloch, Thomas D Anthopoulos, Derya Baran, Frédéric Laquai, Denis Andrienko

Advanced Energy Materials 2021, 11, 2102363

Organic Charge Transport Materials

Organic charge transport materials play crucial roles in many electronic and optoelectronic applications, such as perovskite solar cells, OPVs, OLEDs, organic transistors and etc. The most important function of them is:

Injection: they reduce the charge injection barrier.
Charge transport: they facilitate charge transport.
Recombination: they selectively block one type of carrier to reduce the probability of charge recombination.

Our goal is to design organic transport materials that fulfill various requirements for a given application, which is challenging using a conventional trial-and-error approach.

Related Publications

Hole transport materials for perovskite solar cells

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Jacob Terence Blaskovits, Kun-Han Lin, Raimon Fabregat, Iwona Swiderska, Hélène Wu, Clemence Corminboeuf

J. Phys. Chem. C 2021, 125, 17355–17362

Doped but stable: spirobisacridine hole transporting materials for hysteresis-free and stable perovskite solar cells

Nikita Drigo, Cristina Roldan-Carmona, Marius Franckevicius, Kun-Han Lin, Rokas Gegevicius, Hobeom Kim, Pascal A Schouwink, Albertus A Sutanto, Selina Olthof, Muhammad Sohail, Klaus Meerholz, Vidmantas Gulbinas, Clemence Corminboeuf, Sanghyun Paek, Mohammad Khaja Nazeeruddin

Journal of the American Chemical Society 2019, 142, 1792-1800

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

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

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

Host materials for OLEDs

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

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