Theoretical Chemistry

Electronics of two-dimensional materials


The investigation of two-dimensional (2D) materials and their electronic properties constitutes the primary focus of research within the Theoretical Chemistry group. Following the groundbreaking exfoliation of graphene from graphite using the Scotch-tape technique and the subsequent Nobel Prize awarded to Geim and Novoselov, the field of 2D materials has experienced exponential growth over the past 15 years. Within our group, we explore a diverse range of 2D materials, including transition-metal dichalcogenides (TMDCs), noble-metal chalcogenides (NMCs), graphene, boron nitride, as well as covalent and metal-organic frameworks (COFs and MOFs), among others. These materials are characterized by weak van der Waals forces that bind their layered structure, allowing for their exfoliation or growth into single-layer (1L) or few-layer configurations. Notably, once a material is exfoliated to 1L, it can be deposited onto another 2D system to form intriguing van der Waals heterostructures.

Our research endeavors within the group focus on elucidating the relationship between network structure and electronic properties, investigating (opto)electronic behaviors, analyzing van der Waals stacks and domain formation’s influence on electronic structures, and exploring magnetic properties. Additionally, we employ quantum-mechanical methods to calculate properties such as electron and mass transport within 2D materials, further advancing our understanding of their behavior and potential applications.


F. M. Arnold, A. Ghasemifard, A. Kuc, T. Heine, Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide, Materials Today (2024), DOI:
F. M. Arnold, A. Ghasemifard, A. Kuc, J. Kunstmann, T. Heine, Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties, 2D Mater. 10, 045010 (2023). DOI:
L. Yuan, B. Zheng, Q. Zhao, R. Kempt, T. Brumme, Ag. Kuc, C. Ma, S. Deng, A. Pan, L. Huang, Strong Dipolar Repulsion of One-Dimensional Interfacial Excitons in Monolayer Lateral Heterojunctions, ACS Nano 17, 15379 (2023), DOI:
A. M. Dominic, Z. Wang, A. Kuc, P. Petkov, K. H. Ly, T. L. Huong Pham, M. Kutzschbach, Y. Cao, J. Bachmann, X. Feng, R. Dong, I. M. Weidinger, Oxidation State Dependent Conjugation Controls Electrocatalytic Activity in a Two-Dimensional Di-Copper Metal−Organic Framework, J. Phys. Chem. C 127, 7299 (2023), DOI:
T. Woźniak, Umm-e-hani, P. E. Faria Junior, M. S. Ramzan, A. Kuc, Electronic and Excitonic Properties of MSi2Z4 Monolayers, Small 19, 2206444 (2023), DOI:
K. Torres, A. Kuc, L. Maschio, T. Pham, K. Reidy, L. Dekanovsky, Z. Sofer, F. M. Ross, J. Klein, Probing Defects and Spin-Phonon Coupling in CrSBr via Resonant Raman Scattering, Adv. Funct. Mater. 33, 2211366 (2023), DOI:
S. Bag, H. S. Sasmal, S. P. Chaudhary, K. Dey, D. Blätte, R. Guntermann, Y. Zhang, M. Polozǐj, A. Kuc, A. Shelke, R. K. Vijayaraghavan, T. G. Ajithkumar, S. Bhattacharyya, T. Heine, T. Bein, R. Banerjee, Covalent Organic Framework Thin-Film Photodetectors from Solution-Processable Porous Nanospheres, J. Am. Chem. Soc. 145, 1649 (2023), DOI: