Covalent photofunctionalization and electronic repair of 2H-MoS2via nitrogen incorporation
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Updated: Oct 17, 2025

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials
Published on: July 18, 2025
Helena Osthues1, Christian Schwermann, Johann A Preuß
1Institute for Solid State Theory and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany. nikos.doltsinis@wwu.de.
Abstract:
A route towards covalent functionalization of chemically inert 2H-MoS2 exploiting sulfur vacancies is explored by means of (TD)DFT and GW/BSE calculations. Functionalization via nitrogen incorporation at sulfur vacancies is shown to result in more stable covalent binding than via thiol incorporation. In this way, defective monolayer MoS2 is repaired and the quasiparticle band structure as well as the remarkable optical properties of pristine MoS2 are restored. Hence, defect-free functionalization with various molecules is possible. Our results for covalently attached azobenzene, as a prominent photo-switch, pave the way to create photoresponsive two-dimensional (2D) materials.
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