Osthues Helena, Schwermann Christian, Preuß Johann A, Deilmann Thorsten, Bratschitsch Rudolf, Rohlfing Michael, Doltsinis Nikos L
Institute for Solid State Theory and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany.
Phys Chem Chem Phys. 2021 Sep 14;23(34):18517-18524. doi: 10.1039/d1cp02313f. Epub 2021 Aug 19.
A route towards covalent functionalization of chemically inert 2H-MoS 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 MoS is repaired and the quasiparticle band structure as well as the remarkable optical properties of pristine MoS 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.
通过（TD）DFT和GW/BSE计算，探索了一种利用硫空位对化学惰性的2H-MoS进行共价功能化的途径。结果表明，通过在硫空位处引入氮进行功能化，比通过引入硫醇能产生更稳定的共价键。通过这种方式，修复了有缺陷的单层MoS，并恢复了准粒子能带结构以及原始MoS卓越的光学性质。因此，可以实现用各种分子进行无缺陷功能化。我们关于共价连接偶氮苯（一种著名的光开关）的研究结果，为制备光响应二维（2D）材料铺平了道路。
