Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$

César González; Yannick J. Dappe

doi:10.5802/crphys.72

Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS

_{2}

[Approche théorique pour les défauts ponctuels dans une monocouche de dichalcogénure de métal de transition : calculs de conductance et de force dans le MoS

_{2}

]

César González ^1,² ; Yannick J. Dappe ³

¹ Departamento de Física de Materiales, Universidad Complutense de Madrid, E-28040 Madrid, Spain
² Instituto de Magnetismo Aplicado UCM-ADIF, Vía de Servicio A-6, 900, E-28232 Las Rozas de Madrid, Spain
³ SPEC, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France

Comptes Rendus. Physique, Recent advances in 2D material physics, Volume 22 (2021) no. S4, pp. 23-41.

Résumé
Abstract

Nous présentons ici une mini-revue de nos différents travaux sur l’étude théorique des défauts dans une monocouche de MoS $_{2}$ . En utilisant la Théorie de la Fonctionnelle de la Densité (DFT), nous avons caractérisé structurellement et électroniquement différents types de défauts à partir de lacunes de S et Mo, ainsi que leurs antisites. En combinaison avec un formalisme de Green–Keldysh, nous avons simulé les images de microscopie à effet tunnel (STM) correspondantes. Egalement, nous avons déterminé les forces, afin d’interpréter les expériences de microscopie à force atomique (AFM). Nous avons également étudié l’adsorption de molécules sur ces défauts. Finalement, nous présentons de récents résultats sur le calcul de conductance latérale dans des nano-rubans de MoS $_{2}$ avec défauts. Ces travaux ouvrent la voie à de nouvelles applications en nanoélectronique ou pour les capteurs de gaz, et soulignent la nécessité d’explorer plus avant ces nouveaux systèmes.

We present here a small review on our exhaustive theoretical study of point defects in a MoS $_{2}$ monolayer. Using Density Functional Theory (DFT), we characterize structurally and electronically different kinds of defects based on S and Mo vacancies, as well as their antisites. In combination with a Keldysh–Green formalism, we model the corresponding Scanning Tunneling Microscopy (STM) images. Also, we determine the forces to be compared with Atomic Force Microscopy (AFM) measurements, and explore the possibilities of molecular adsorption. Our method, as a support to experimental measurements allows to clearly discriminate the different types of defects. Finally, we present very recent results on lateral conductance calculations of defective MoS $_{2}$ nanoribbons. All these findings pave the way to novel applications in nanoelectronics or gas sensors, and show the need to further explore these new systems.

Première publication : 2021-05-25
Publié le : 2022-03-08

DOI : 10.5802/crphys.72

Keywords: Electronic structure, Defects, MoS

_{2}

, DFT, STM/AFM, Molecular adsorption
Mots-clés : Structure électronique, Défauts, MoS

_{2}

, DFT, STM/AFM, Adsorption moléculaire

Affiliations des auteurs :

César González ^{1, 2} ; Yannick J. Dappe ³

¹ Departamento de Física de Materiales, Universidad Complutense de Madrid, E-28040 Madrid, Spain
² Instituto de Magnetismo Aplicado UCM-ADIF, Vía de Servicio A-6, 900, E-28232 Las Rozas de Madrid, Spain
³ SPEC, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France

Licence :

CC-BY 4.0

Droits d'auteur : Les auteurs conservent leurs droits

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     author = {C\'esar Gonz\'alez and Yannick J. Dappe},
     title = {Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in {MoS}$_{{2}}$},
     journal = {Comptes Rendus. Physique},
     pages = {23--41},
     publisher = {Acad\'emie des sciences, Paris},
     volume = {22},
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     year = {2021},
     doi = {10.5802/crphys.72},
     language = {en},
}

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César González; Yannick J. Dappe. Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$. Comptes Rendus. Physique, Recent advances in 2D material physics, Volume 22 (2021) no. S4, pp. 23-41. doi : 10.5802/crphys.72. https://comptes-rendus.academie-sciences.fr/physique/articles/10.5802/crphys.72/

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