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, 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:

• Thin films and functional 2D materials
• Materials theory
• Applied electrochemistry and environmental remediation
• Nanolaminated materials
• 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–assisted database mining with experiments to uncover overlooked multilayer (ml) MXenes. Screening of repositories reveals a “Treasure Chest” 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 “goldene” comprising single-atom layer gold derived from MAX phase thin films, being the foundation of recently established “Goldene AB”. 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

22 May 2026

LiU Postdoc awarded royal scholarship

Durga Sankar, postdoctoral researcher at the Department of Physics, Chemistry and Biology (IFM) at Linköping University, has been awarded a scholarship from Stiftelsen Konung Carl XVI Gustafs 50 årsfond för vetenskap, teknik och miljö.

Portrait of Johanna Rosén, professor in material physics

13 February 2026

Contribute to vital materials research

New materials have enormous potential to solve today’s energy and environmental challenges. Johanna Rosén develops more sustainable materials for the transition we are facing.

30 September 2025

Johanna Rosén elected to the Royal Swedish Academy of Sciences

Linköping professor Johanna Rosén has been elected as a new member of the Royal Swedish Academy of Sciences, KVA, in the class for engineering sciences. She is one of five new members.

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

Shun Kashiwaya

Principal Research Engineer

Principal Research Engineer

Leiqiang Qin

Principal Research Engineer

Guilherme Ribeiro Portugal

Postdoc

Ania Beatriz Rodriguez Barrera

PhD student

Rodrigo Ronchi

Johanna Rosén

Deputy Head of Department, Professor, Head of Division, Head of Unit

Ali Saffar Shamshirgar

Postdoc

Manisha Sharma

Postdoc

Akshaya Subhramaniyan Rasappagounder

Postdoc

Quanzheng Tao

Postdoc

Durga Sankar Vavilapalli

Principal Research Engineer

Jie Zhou

Principal Research Engineer

Publications

2026

Yiftach Kushnir, Bar Favelukis, Martin Dahlqvist, Mark Baranov, Asaf Nitsan, Or Messer, Avia Greenberg, Alexander Upcher, Nitzan Maman, Johanna Rosén, Barak Ratzker, Maxim Sokol (2026)

Promotion of 211 MAX Phase Formation through Bismuth A-Site Solid Solution in Ti2(Al1-xBix)C Small Structures, Vol. 7, Article e70494 (Article in journal)

https://dx.doi.org/10.1002/sstr.70494

Bastian Schmiedecke, Can Kaplan, Karuppasamy Dharmaraj, Axel Zuber, Merve Buldu-Akturk, Ningjun Chen, Mailis Lounasvuori, Xuyun Guo, Valeria Nicolosi, Thorsten Schultz, Norbert Koch, Johanna Rosén, Michelle P. Browne (2026)

V2CTx MXene as a Sacrificial Promoter for NiFe Catalyst for Anion Exchange Membrane Electrolyzers Advanced Science (Article in journal)

https://dx.doi.org/10.1002/advs.75676

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 Rosén, 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)

The 2D materials roadmap 2D Materials, Vol. 13, Article 021501 (Article, review/survey)

https://dx.doi.org/10.1088/2053-1583/ae2b82

Durga Sankar Vavilapalli, Gordian Sandberg, Leiqiang Qin, Joseph Halim, Andrejs Petruhins, Daniel Dahlberg, Markus Axelsson, Anneli Kruve, Johanna Rosén (2026)

Synergistic Photo-Electro-Fenton Oxidation of Antibiotics Using a Ferrocene-Functionalized MXene (Ti3C2Tx) Electrode Energy & Environmental Materials, Article e70310 (Article in journal)

https://dx.doi.org/10.1002/eem2.70310

Haolin Dong, Zhongbo Zhang, Zhifang Wang, Yan Guo, Xinxin Huang, Qiang Huang, Jonas Björk, Johanna Rosén, Mihaiela C. Stuparu, Kaifeng Niu, Lifeng Chi, Qigang Zhong (2026)

On-Surface Synthesis of Isotactic Double-Stranded Corannulene Polymers Steered by Hierarchical Supramolecular Self-Assembly Journal of the American Chemical Society, Article PMID 7503056 (Article in journal)

https://dx.doi.org/10.1021/jacs.5c16884

Shun Kashiwaya, Stephen Nagaraju Myakala, Sho Nekita, Yuta Tsuji, Yuran Niu, Xianjie Liu, Leiqiang Qin, Manisha Sharma, Alexei Zakharov, Lars Hultman, Dominik Eder, Hikaru Saito, Alexey Cherevan, Johanna Rosén (2026)

Facet-Selective Electrostatic Assembling of 2D Mxene onto Anisotropic Single-Crystal Metal Oxides for Enhanced Photocatalysis Advanced Materials, Vol. 38, Article e19087 (Article in journal)

https://dx.doi.org/10.1002/adma.202519087

Mohamed A. Ibrahim, Sukanya Maity, Sebastien Boukhris, Mary Qin Hassig, Treesa Reji, Johanna Rosén, Doru Constantin, Michel W. Barsoum (2026)

Room-Temperature Synthesis and Length Tunability of Quantum-Confined One-Dimensional Lepidocrocite Titanate Nanofilaments Small (Article in journal)

https://dx.doi.org/10.1002/smll.202511002

Leiqiang Qin, Rutuparna Samal, Jianxia Jiang, Joseph Halim, Ningjun Chen, Florian Chabanais, Per O A Persson, Johanna Rosén (2026)

Defect Engineering and Effect of Vacancy Concentration on the Electrochemical Performance of V-Based MXenes Energy & Environmental Materials (Article in journal)

https://dx.doi.org/10.1002/eem2.70253

Marley Downes, Martin Dahlqvist, Pawel Piotr Michalowski, Johanna Rosén, Yury Gogotsi (2026)

Understanding the Effect of Oxygen on M5AX4 Structure, Stability, and Mechanical Properties Chemistry of Materials, Vol. 38, p. 231-239 (Article in journal)

https://dx.doi.org/10.1021/acs.chemmater.5c02254

Shun Kashiwaya, Yuchen Shi, Jun Lu, Davide Sangiovanni, Grzegorz Greczynski, Martin Magnuson, Mike Andersson, Johanna Rosén, Lars Hultman (2026)

Reply to: Synthesis of goldene comprising single-atom layer gold NATURE SYNTHESIS (Article in journal)

https://dx.doi.org/10.1038/s44160-025-00960-y

Feiyue Hu, Peigen Zhang, Pei Ding, Shuo Zhang, Bingbing Fan, Ali Saffar Shamshirgar, Wei Zheng, Wenwen Sun, Longzhu Cai, Haijiao Xie, Qiyue Shao, Johanna Rosén, Zhengming Sun (2026)

Magnetic-Dielectric Synergy in One-Dimensional Metal Heterostructures for Enhanced Low-Frequency Microwave Absorption NANO-MICRO LETTERS, Vol. 18, Article 155 (Article in journal)

https://dx.doi.org/10.1007/s40820-025-01995-8

Sanjay Chakraborty, Jonas Björk, Martin Dahlqvist, Johanna Rosén, Fredrik Heintz (2026)

A survey of AI-supported materials informatics Computer Science Review, Vol. 59, Article 100845 (Article in journal)

https://dx.doi.org/10.1016/j.cosrev.2025.100845

Nan Cao, Wenchao Zhao, Kaifeng Niu, Chenqi Zhao, Kaiwei Wang, Felix Haag, Francesco Allegretti, Johanna Rosén, Jonas Björk, Lifeng Chi, Johannes V Barth, Biao Yang (2026)

Reactivity of Aromatic Amines Under O2 Exposure on Metal Surfaces CCS CHEMISTRY, Vol. 8, p. 1506-1515 (Article in journal)

https://dx.doi.org/10.31635/ccschem.025.202505861

Ali Saffar Shamshirgar, Roman Ivanov, Sofiya Aydinyan, Sohan Ghosh, Florian Chabanais, Rodrigo Ronchi, Joseph Halim, Anna Elsukova, Leiqiang Qin, Khachik Nazaretyan, Marieta Zakaryan, Suren Kharatyan, Per O A Persson, Irina Hussainova, Johanna Rosén (2026)

Rapid and scalable combustion synthesis of (Mo_2/3Y_1/3)₂AlC i-MAX as the precursor for vacancy-ordered MXene Journal of Materials Science & Technology, Vol. 255, p. 157-169 (Article in journal)

https://dx.doi.org/10.1016/j.jmst.2025.09.014

Can Kaplan, Karuppasamy Dharmaraj, Thorsten Schultz, Leiqiang Qin, Ningjun Chen, Danielle A. Douglas-Henry, Bastian Schmiedecke, Merve Buldu-Akturk, Axel Zuber, Iris Dorbandt, Maximilian Reinhardt, Yael Rodriguez-Ayllon, Yan Lu, Valeria Nicolosi, Norbert Koch, Johanna Rosén, Michelle P. Browne (2026)

Enhancing CoFe Catalysts with V2CTX MXene-Derived Materials for Anion Exchange Membrane Electrolyzers Advanced Functional Materials, Vol. 36, Article 2503842 (Article in journal)

https://dx.doi.org/10.1002/adfm.202503842

2025

Pavlo Melnyk, Anmar Karmush, Ania Beatriz Rodríguez-Barrera, Mårten Wadenbäck, Michael Felsberg, Johanna Rosén, Jonas Björk (2025)

Equivariant Modelling for Catalysis on 2D MXenes EurIPS 2025 Workshop on SIMBIOCHEM: SIMBIOCHEM 2025 (Conference paper)

Huaming Zhu, Junbo Wang, Yong Zhang, Kaifeng Niu, Yajie Zhai, Yi Zhang, Peipei Huang, Haiping Lin, Jianchen Lu, Johanna Rosén, Jonas Björk, Jinming Cai, Lifeng Chi, Qing Li (2025)

Highly Selective Intermolecular Cross-Coupling Reactions via a Persistent Radical Effect on Ag(111) Journal of the American Chemical Society, Vol. 147, p. 40626-40634 (Article in journal)

https://dx.doi.org/10.1021/jacs.5c13021

Syuzanna Melkonyan, Marieta Zakaryan, Yeva Grigoryan, Suren Kharatyan, Irina Hussainova, Florian Chabanais, Ali Saffar Shamshirgar, Per O.Å. Persson, Johanna Rosén, Sofiya Aydinyan (2025)

Phase and microstructure evolution patterns at combustion synthesis of high-entropy M2AlC (M=Ti/Ta/V/Nb/Cr) MAX phase Journal of Materials Research and Technology, Vol. 39, p. 5800-5807 (Article in journal)

https://dx.doi.org/10.1016/j.jmrt.2025.10.186

Zhihua Tian, Feiyue Hu, Peigen Zhang, Yun Fan, Ali Saffar Shamshirgar, Shun Wu, Longzhu Cai, Yuelei Bai, Xinhua Wu, Johanna Rosén, ZhengMing Sun (2025)

High-entropy engineering of A-site in MAX phases toward superior microwave absorption properties Matter, Vol. 8, Article 102367 (Article in journal)

https://dx.doi.org/10.1016/j.matt.2025.102367

Igor Zhirkov, Ali Saffar Shamshirgar, Niklas Hellgren, Quanzheng Tao, Andrejs Petruhins, Peter Polcik, Szilard Kolozsvari, Philipp Immich, Johanna Rosén (2025)

DC arc plasma generation and thin film deposition from an industrial scale TiB2 cathode Surface & Coatings Technology, Vol. 516, Article 132804 (Article in journal)

https://dx.doi.org/10.1016/j.surfcoat.2025.132804

Organisation

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