Reactivity Enhancement and Fingerprints of Point Defects on a MoS 2 Monolayer Assessed by ab Initio Atomic Force Microscopy

C. González 1, 2 Yannick J. Dappe 1 B. Biel 2
1 GMT - Groupe Modélisation et Théorie
SPEC - UMR3680 - Service de physique de l'état condensé, IRAMIS - Institut Rayonnement Matière de Saclay
Abstract : The effect of topological point defects, vacancies, and substitutional antisites, in a monolayer MoS 2 , has been analyzed by ab initio atomic force microscopy (AFM) simulations. Our calculations based on density functional theory (DFT) show how a careful combination of measurements at different distances enables the characterization of each defect on the monolayer in future noncontact AFM experiments. Taking into account the minimum in the forces, atomic displacements, and charge transfer, a great enhancement has been found on the reactivity of MoS 2 when some defects are included in the monolayer. We demonstrate the strong influence of the chemical composition of the tip and the environment of the chosen site on the calculated force. Furthermore, we show that the results can be mostly understood considering a standard metal−semiconductor junction model. Finally, our study exhibits the possibility of local atomic doping using the AFM tip.
Type de document :
Article dans une revue
Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (30), pp.17115 - 17126. 〈10.1021/acs.jpcc.6b05998〉
Liste complète des métadonnées

https://hal-cea.archives-ouvertes.fr/cea-01490930
Contributeur : Dominique Girard <>
Soumis le : jeudi 16 mars 2017 - 10:49:17
Dernière modification le : jeudi 11 janvier 2018 - 06:27:30

Identifiants

Citation

C. González, Yannick J. Dappe, B. Biel. Reactivity Enhancement and Fingerprints of Point Defects on a MoS 2 Monolayer Assessed by ab Initio Atomic Force Microscopy. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (30), pp.17115 - 17126. 〈10.1021/acs.jpcc.6b05998〉. 〈cea-01490930〉

Partager

Métriques

Consultations de la notice

33