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O: Fachverband Oberflächenphysik

O 105: Poster Session VIII: Graphene and beyond II

O 105.13: Poster

Donnerstag, 4. März 2021, 13:30–15:30, P

1H-MoS₂ edge reconstructions and functionalization — •Yuman Sayed-Ahmad-Baraza¹, Ruben Canton-Vitoria², Mario Pelaez-Fernandez³, Carla Bittencourt⁴, Raul Arenal³, Nikos Tagmatarchis², and Chris Ewels¹ — ¹Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS, 2 rue de la Houssinière, BP 32229, 44322 Nantes, cedex 3, France — ²Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, 11635 3 Athens, Greece — ³Laboratorio de Microscopias Avanzadas, Instituto de Nanociencia de Aragon, Universidad de Zaragoza, 50018 Zaragoza, Spain — ⁴Chimie des Interactions Plasma-Surface, University of Mons, 20 Place du Parc, 7000 Mons, Belgium

Single-layer 1H-MoS₂ presents a rich variability of edges. We present DFT studies of the structure and stability of reconstructed Mo-100%S and Mo-50%S zigzag edges [1]. For Mo-100%S we identify a family of metastable edges consisting in Mo atoms linked by disulfide ligands. For Mo-50%S, we find a lattice distortion with 3x periodicity, compatible with a Peierls’ distortion and the formation of 3-centre local bonds. Additionally, we present DFT studies of the covalent functionalization of MoS₂ with 1,2-dithiolanes. We find preferential functionalisation at the edges, stable against a vacancy healing reaction; consistent with our experimental results [2]. 1. Y. Sayed-Ahmad-Baraza and C. P. Ewels, Chem. - Eur. J. 26, 6686 (2020). 2. Y. Sayed-Ahmad-Baraza, R. Canton-Vitoria, M. Pelaez-Fernandez, R. Arenal, C. Bittencourt, C. P. Ewels, and N. Tagmatarchis, Npj 2D Mater. Appl. 1, (2017).