Issue 34, 2021

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
25 5 2021
Accepted
13 8 2021
First published
13 8 2021

Phys. Chem. Chem. Phys., 2021,23, 18517-18524

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

H. Osthues, C. Schwermann, J. A. Preuß, T. Deilmann, R. Bratschitsch, M. Rohlfing and N. L. Doltsinis, Phys. Chem. Chem. Phys., 2021, 23, 18517 DOI: 10.1039/D1CP02313F

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