Theoretical Chemistry

We explore innovative 2D materials

The advances in nanotechnology have pushed materials science to the point where structural control at atomic precision is becoming feasible. This appears to mark the ultimate reachable limit for the atomistic design of materials with predestined properties. Twisting van der Waals homo- and heterolayers of 2D crystals against each other results in moiré structures and alternation of electronic properties of these materials. This is commonly referred to as twistronics. Existence of relation between the twist angle and the electronic properties has been predicted theoretically and experimentally.

In the Theoretical Chemistry group, we explore innovative materials, with a particular emphasis on two-dimensional systems, for use in energy storage and generation, catalysis, isotope separation, and nano(opto)electronic devices. To achieve this, we utilize a range of quantum-mechanical techniques to analyze the structural, electronic, vibronic, and optical characteristics of materials.

PD Dr Agnieszka Beata Kuc

CASUS Research Team Leader

Contact

a.kuc@hzdr.de

+49 3581 375 23 104

Center for Advanced Systems Understanding

Conrad-Schiedt-Straße 20

D-02826 Görlitz

Electronics of two-dimensional materials

Employing quantum-mechanical methods, we delve into the (opto)electronic properties of 2D materials, examining their dependence on factors, such as layer stacking, twist angles beween layers, and the formation of heterostructures.

Hydrogen isotope separation and transport using 2D materials as membranes

As a green energy source, hydrogen has been extensively researched, particularly for its potential roles in fuel cells, isotope separation, and catalytic processes, where its transport is pivotal. We investigate transport properties of hydrogen species between layers of 2D materials as well as through single layers, which act as separation membranes.

Catalysis in low-dimensional materials

Two-dimensional materials and single-atom catalysts represent cutting-edge research frontiers in catalysis. In recent years, a new category of catalysts integrating both aspects has emerged rapidly, establishing significant advantages and establishing itself as an independent research field. Here, we work in close collaboration with experimental partners.

Topological properties in graphene nanoribbons

The field of topological phase of matter is experiencing vibrant growth, highlighted by the award of the Nobel Prize in Physics in 2016. Our research focuses on exploring the topological and electronic characteristics of diverse materials, with particular emphasis on graphene nanoribbons featuring intricately designed edges. We employ density functional and tight binding theories to delve into their properties.

Electronic properties of transition-metal dichalcogenide/2D perovskite heterostructures

Utilizing quantum-mechanical methods, we conduct simulations to explore the (opto)electronic properties of intricate heterostructures comprising 2D perovskites and 2D transition-metal dichalcogenides.

Machine learned interatomic potentials for 2D systems

We are advancing the development of interatomic potentials utilizing deep learning and neural network models to swiftly and accurately represent potential energy surfaces. These potentials are integral for exploring 2D materials, their assemblies, and heterostructures at or near experimental scales.

Publications

Photocatalytic Dehalogenation of Aryl Halides Mediated by the Flexible Metal–Organic Framework MIL-53(Cr)

Dr. Tian Luo, Dr. Henrik S. Jeppesen, Dr. Alexander Schoekel, Nadine Bönisch, Prof. Fei Xu, Rong Zhuang, Dr. Qiang Huang, Dr. Irena Senkovska, Dr. Volodymyr Bon, Prof. Thomas Heine, Dr. Agnieszka Kuc, Prof. Stefan Kaskel - Angew. Chem. Int. Ed. 2025, e202422776

The catalytic potential of flexible metal–organic frameworks (MOFs) remains underexplored, particularly in liquid-phase reactions. This study employs MIL-53(Cr), a prototypical “breathing” MOF capable of structural adaptation via pore size modulation, as a photocatalyst for the dehalogenation of aryl halides. Powder X-ray diffraction and Pair Distribution Function analyses reveal that organic solvents influence pore opening, while substrates and products dynamically adjust the framework configuration during catalysis…

Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

F. M. Arnold, A. Ghasemifard, A. Kuc, T. Heine - Mater. Today 73 (2024) 96-104

The advances in nanotechnology have pushed materials science to the point where structural control at atomic precision is becoming feasible. This appears to mark the ultimate reachable limit for the atomistic design of materials with predestined properties, which are defined by chemical composition and bonding. Fundamentally different to this classical design approach is the manipulation of the material’s properties without changing the chemical bonding network, for example by applying strain[1], [2] or by twisting the layers[3], [4], [5], [6], [7], [8] of stacked two-dimensional (2D) crystals with respect to one another…

Hydrogen Transport Between Layers of Transition Metal-Dichalcogenides

I. Eren, Y. An, A. Kuc - Adv. Mater. Interfaces 11 (2024) 2300798

Hydrogen is a crucial source of green energy and is extensively studied for its potential usage in fuel cells. The advent of 2D crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through layers of 2DCs or be transported within voids between the layers, as demonstrated in recent experiments by Geim’s group. In this study, it investigates how the composition and stacking of transition-metal dichalcogenide (TMDC) layers influence the transport and self-diffusion coefficients (D) of hydrogen atoms using well-tempered metadynamics (WTMetaD) simulations..

Edge Conductivity in PtSe2 Nanostructures

R. Kempt, A. Kuc, T. Brumme, T. Heine - Small Struct. 5 (2024) 2300222

PtSe₂ is a promising 2D material for nanoelectromechanical sensing and photodetection in the infrared regime. One of its most compelling features is the facile synthesis at temperatures below 500 °C, which is compatible with current back-end-of-line semiconductor processing. However, this process generates polycrystalline thin films with nanoflake-like domains of 5–100 nm size. To investigate the lateral quantum confinement effect in this size regime, a deep neural network is trained to obtain an interatomic potential at density functional theory accuracy and it is used to model ribbons, surfaces, nanoflakes, and nanoplatelets of PtSe₂ with lateral widths between 5 and 15 nm.

Donor-Acceptor Conjugated Acetylenic Polymers for High-Performance Bifunctional Photoelectrodes

M. Borrelli, Y. An, C. J. Querebillo, A. Morag, C. Neumann, A. Turchanin, H. Sun, A. Kuc, I. Weidinger, X. Feng -ChemSusChem 17 (2024)

Due to the drastic required thermodynamical requirements, a photoelectrode material that can function as both a photocathode and a photoanode remains elusive. In this work, we demonstrate for the first time that, under simulated solar light and without co-catalysts, donor-acceptor conjugated acetylenic polymers (CAPs) exhibit both impressive oxygen evolution (OER) and hydrogen evolution (HER) photocurrents in alkaline and neutral medium, respectively. In particular, poly(2,4,6-tris(4-ethynylphenyl)-1,3,5-triazine) (pTET) provides a benchmark OER photocurrent density of ~200 μA cm⁻² at 1.23 V vs. reversible hydrogen electrode (RHE) at pH 13 and a remarkable HER photocurrent density of ~190 μA cm⁻² at 0.3 V vs. RHE at pH 6.8..