Covalent photofunctionalization and electronic repair of 2H-MoS2via nitrogen incorporation

Literature Information

Publication Date 2021-08-13
DOI 10.1039/D1CP02313F
Impact Factor 3.676
Authors

Helena Osthues, Christian Schwermann, Johann A. Preuß, Thorsten Deilmann, Rudolf Bratschitsch, Michael Rohlfing, Nikos L. Doltsinis


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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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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