Materials Design

How far can we push the design and tailoring of materials properties for new applications? This ultimately depends on the control of atomic constituents while composing and structuring a material.

To explore the range of attainable properties, we need to increase the fundamental understanding of the materials and the synthesis processes in which they form, on an atomistic level.

Modelling,听synthesis and characterization

The research in the Materials Design Division is therefore a stimulating mix of fundamental physics, chemistry, and application inspired research, including theory and modelling, material synthesis and characterization of 3D, 2D and 1D materials, and property testing.

A particular focus is on materials for a sustainable future, targeting applications within, e.g., energy storage and conversion, catalysis, water remediation, electronics, and engineering applications.

We are currently a team of more than 30 people using an interdisciplinary approach to find optimal solutions for the design of novel materials.

The Division is currently divided in five Units:

鈥� Thin films and functional 2D materials
鈥� Materials theory
鈥� Applied electrochemistry and environmental remediation
鈥� Nanolaminated materials
鈥� Materials for capture and conversion technologies

Highlighted Projects

Data-driven discovery and direct synthesis of MXenes

MXenes, two-dimensional transition-metal carbides and nitrides, are typically obtained from MAX phases, yet historical reports suggest a broader, largely unexplored chemical space. Here we combine machine-learning鈥揳ssisted database mining with experiments to uncover overlooked multilayer (ml) MXenes. Screening of repositories reveals a 鈥淭reasure Chest鈥� of 38 unrecognized ml-MXene candidates, that we explore from theoretical and experimental perspectives.

Scalable synthesis of TiO2-based 1D-nanofilaments

We recently (2023) discovered a new, simple, and scalable route for the synthesis of TiO2-based 1D nanofilaments (NF) (patent pending). These materials are being explored for photocatalytic, environmental, and optoelectronic applications, targeting sustainable applications.

Realization of free-standing, single-layer noble metals

The synthesis of monolayer gold has so far been limited to free-standing several-atoms-thick layers, or monolayers confined on or inside templates. We recently (2024) reported synthesis of 鈥済oldene鈥� comprising single-atom layer gold derived from MAX phase thin films, being the foundation of recently established 鈥淕oldene AB鈥�. We are currently exploring scalable methods based on powder synthesis, as well as expansion of the concept to other noble metals, for catalysis, electronics, and beyond.

AI-accelerated materials development

We target tools for materials innovations developed in pace with new ML-based methods for predictive modelling and advanced in situ characterization of 3D and 2D materials, at short time scales and down to atomic level. This will be leveraged by a methodology integrating foundation models into a closed loop comprising a) ML-based prediction of materials and their properties bottom-up or b) ML-based proposition of materials from demanded properties top-down.

News about Materials Design

29 October 2026

Hidden and forgotten 2D materials are discovered with AI

With the help of artificial intelligence, researchers at LiU have found previously overlooked occurrences of the 2D materials MXenes. The findings have inspired the researchers to create new materials with more sustainable synthesis methods.

En man med glas枚gon som tittar p氓 en datorsk盲rm.

19 October 2026

Searching for new materials through computation

Can computers help us find promising new materials before they are made? Guilherme Ribeiro Portugal uses computational methods to understand materials and predict their properties.

13 October 2026

Tailor-made thin materials to remove PFAS from water

LiU researcher Johanna Rosén has received a project grant from the KAW of SEK 32 million over five years to find new low-dimensional materials that will be able to remove mainly PFAS. The project group will use AI to help find the materials.

Research Units

Thin films and functional 2D materials
We work on thin films, i.e. a thin layer of material deposited onto a surface to achieve properties that can not be attained by the surface material alone.

Our goal is to enable design of thin films with specific properties, and to control for example hardness, conductivity, transparency, magnetism, and ability to withstand heat and wear.

Another focus within the unit is to synthesize laminated 3D materials (in powder form) that can be converted into 2D, through chemical exfoliation. Exampled of such materials are 2D metal carbides (MXenes) and borides (boridene). These materials display a large surface to volume ratio, which makes them potentially very interesting for energy storage and catalysis.

Materials theory

Within the Materials theory unit we perform predictive and explanatory simulations based on primarily Density Functional Theory (DFT).

A major goal is to theoretically predict novel materials that can be synthesized in the lab, and to aid in fundamental understanding of the formed structure, composition and basic properties.

The simulations involve 3D as well as 2D materials, and we work in close connection to experimentalists.

We also collaborate closely with experts in AI, ML, and LLM, for accelerated materials development.

Applied electrochemistry and environmental remediation
Within the Applied electrochemistry unit, we work on already know materials as well as new materials discovered within the Materials design division.

We focus on sustainable materials development, and design electrodes and devices that we test for energy storage (supercapacitors, batteries), catalysis (HER, OER, etc.), water remediation (antibiotics, PFAS, heavy metals, etc.), and much more.

Nanolaminated materials

The team work on development of layered 3D and 2D materials (carbides, borides, nitrides, oxides) for applications ranging from hard and wear-resistant coatings to large-area materials for sustainable applications.

Materials for capture and conversion technologies

We develop advanced materials for the capture, separation, and conversion of molecules relevant to sustainable technologies.

Members

Ayush Badoni

PhD student

Jonas Björk

Associate Professor, Head of Unit, Docent

Cedric Mathieu Brandenburg

Associate Professor, Docent

Principal Research Engineer

Qi Hao

Shun Kashiwaya

Principal Research Engineer

Principal Research Engineer

Leiqiang Qin

Principal Research Engineer

Guilherme Ribeiro Portugal

Assistant Professor

Ania Beatriz Rodriguez Barrera

PhD student

Rodrigo Ronchi

Johanna Rosén

Deputy Head of Department, Professor, Head of Division

Ali Saffar Shamshirgar

Principal Research Engineer

Manisha Sharma

Postdoc

Akshaya Subhramaniyan Rasappagounder

Postdoc

Quanzheng Tao

Principal Research Engineer

Durga Sankar Vavilapalli

Principal Research Engineer

Principal Research Engineer

Jie Zhou

Principal Research Engineer

Publications

2026

Rodrigo Ronchi, Jonas Bj枚rk, Johanna Ros茅n (2026) npj 2D Materials and Applications, Vol. 10, Article 83 (Article in journal)

Sameer Aman Salman, Devi Janani Ramesh, Stanislav Mraz, Radoslaw Swadzba, Marcus Hans, Daniel Primetzhofer, Martin Dahlqvist, Johanna Ros茅n, Jochen M. Schneider (2026) ACS Materials Letters (Article in journal)

Jonas Bj枚rk, Haoming Ding, Qing Huang, Johanna Ros茅n (2026) Materials Today, Vol. 99, Article 103457 (Article in journal)

Guilherme Ribeiro Portugal, Yury Gogotsi, Johanna Ros茅n (2026) Journal of the American Chemical Society, Vol. 148, p. 37559-37575 (Article, review/survey)

Jingwen Tang, Wenjie Jiang, Ali Saffar Shamshirgar, Wei He, Wei Zheng, Peigen Zhang, Johanna Ros茅n, ZhengMing Sun (2026) Advanced Materials (Article, review/survey)

Risha Achaiah Iythichanda, Sukanya Maity, Mustafa Mahmoud Aboulsaad, Tomas Edvinsson, Johanna Ros茅n, Per O A Persson (2026) Nanoscale Advances, Vol. 8, p. 5850-5857 (Article in journal)

Yunxiang Liao, Martin Dahlqvist, Fuwang Hu, He Chong, Zhaohui Chen, Hongyun Guo, Qiang Li, Zhen Ma, Johanna Ros茅n, Lishan Peng, Qiang Wang, Weibin Cui (2026) Chemical Engineering Journal, Vol. 547, Article 180890 (Article in journal)

Eric Nestor Tseng, Jonas Bj枚rk, Risha Achaiah Iythichanda, Wei Zheng, Jie Zhou, Hatim Alnoor, Wei Hsiang Huang, Ming-Hsien Lin, Johanna Ros茅n, Per O A Persson (2026) Journal of the American Chemical Society, Vol. 148, p. 27562-27569 (Article in journal)

A. Walnsch, Martin Dahlqvist, Johanna Ros茅n, M. to Baben (2026) Acta Materialia, Vol. 316, Article 122469 (Article in journal)

Evgenia Kountoupi, Yevkeni Wisse, Mikhail Agrachev, Faidra Amargianou, Joseph Halim, Diana Piankova, Leiqiang Qin, Pierre Florian, Paula M. Abdala, Gunnar Jeschke, Tristan Petit, Vitaly V. Ordomsky, Christoph R. Muller, Johanna Ros茅n, Alexey Fedorov (2026) ACS Catalysis, Vol. 16, p. 14328-14346 (Article in journal)

Lin Chen, Johanna Ros茅n, Jonas Bj枚rk (2026) Communications Chemistry, Vol. 9, Article 246 (Article in journal)

Quanzheng Tao, Andrejs Petruhins, Rui Shu, Alexis Papamichail, Iurii Kibalin, Bachir Ouladdiaf, Fabio Orlandi, Dmitry Khalyavin, Pascal Manuel, Vanya Darakchieva, Johanna Ros茅n, Andrew T. Boothroyd (2026) Physical Review Materials, Vol. 10, Article 074404 (Article in journal)

Bing Zhao, Lakhan Bainsla, Soheil Ershadrad, Prabhav N. Sumant, Roselle Ngaloy, Johanna Ros茅n, Biplab Sanyal, Johan Akerman, Saroj P. Dash (2026) Nano Letters, Vol. 26, p. 9631-9640 (Article in journal)

Nakeshma S. Cassell, Ahmad Majed, Joseph Halim, Johanna Ros茅n, Michael Naguib, Brian J. Riley, Joanna McFarlane, Katherine R. Johnson, Kyle S. Brinkman (2026) Journal of Chemical and Engineering Data, Vol. 71, p. 3436-3446 (Article in journal)

Changjie Huang, Florian Chabanais, Risha Achaiah Iythichanda, Leiqiang Qin, Johanna Ros茅n, Per O A Persson, Justinas Palisaitis (2026) Microscopy and Microanalysis, Vol. 32, Article ozag068 (Article in journal)

Yiftach Kushnir, Bar Favelukis, Martin Dahlqvist, Mark Baranov, Asaf Nitsan, Or Messer, Avia Greenberg, Alexander Upcher, Nitzan Maman, Johanna Ros茅n, Barak Ratzker, Maxim Sokol (2026) Small Structures, Vol. 7, Article e70494 (Article in journal)

Bastian Schmiedecke, Can Kaplan, Karuppasamy Dharmaraj, Axel Zuber, Merve Buldu-Akturk, Ningjun Chen, Mailis Lounasvuori, Xuyun Guo, Valeria Nicolosi, Thorsten Schultz, Norbert Koch, Johanna Ros茅n, Michelle P. Browne (2026) Advanced Science, Vol. 13, Article e75676 (Article in journal)

Wencai Ren, Peter Boggild, Joan Redwing, Kostya S. Novoselov, Luzhao Sun, Yue Qi, Kaicheng Jia, Zhongfan Liu, Oliver Burton, Jack Alexander-Webber, Stephan Hofmann, Yang Cao, Yu Long, Quan-Hong Yang, Dan Li, Soo Ho Choi, Ki Kang Kim, Young Hee Lee, Mian Li, Qing Huang, Yury Gogotsi, Nicholas Clark, Amy Carl, Roman Gorbachev, Thomas Olsen, Johanna Ros茅n, Kristian Sommer Thygesen, Dmitri K. Efetov, Bjarke S. Jessen, Matthew Yankowitz, Julien Barrier, Roshan Krishna Kumar, Frank H. L. Koppens, Hui Deng, Xiaoqin Li, Siyuan Dai, D. N. Basov, Xinran Wang, Saptarshi Das, Xiangfeng Duan, Zhihao Yu, Markus Borsch, Andrea C. Ferrari, Rupert Huber, Mackillo Kira, Fengnian Xia, Xiao Wang, Zhong-Shuai Wu, Xinliang Feng, Patrice Simon, Hui-Ming Cheng, Bilu Liu, Yi Xie, Wanqin Jin, Rahul Raveendran Nair, Yan Xu, Qing Zhang, Ajit K. Katiyar, Jong-Hyun Ahn, Igor Aharonovich, Mark C. Hersam, Stephan Roche, Qilin Hua, Guozhen Shen, Tianling Ren, Hao-Bin Zhang, Chong Min Koo, Nikhil Koratkar, Vittorio Pellegrini, Robert J. Young, Bill Qu, Max Lemme, Andrew J. Pollard (2026) 2D Materials, Vol. 13, Article 021501 (Article, review/survey)

Durga Sankar Vavilapalli, Gordian Sandberg, Leiqiang Qin, Joseph Halim, Andrejs Petruhins, Daniel Dahlberg, Markus Axelsson, Anneli Kruve, Johanna Ros茅n (2026) Energy & Environmental Materials, Vol. 9, Article e70310 (Article in journal)

Haolin Dong, Zhongbo Zhang, Zhifang Wang, Yan Guo, Xinxin Huang, Qiang Huang, Jonas Bj枚rk, Johanna Ros茅n, Mihaiela C. Stuparu, Kaifeng Niu, Lifeng Chi, Qigang Zhong (2026) Journal of the American Chemical Society, Vol. 148, p. 6951-6959, Article PMID 7503056 (Article in journal)

Organisation

On our organisation page, below, you will find contact information, but no research.