Angle dependence of the local electronic properties of the graphene/MoS$_2$ interface determined by $\it ab$ $\it initio$ calculations

Daniela Di Felice; Enrique Abad; Cesar Gonzalez Pascual; Alexander Smogunov; Yannick Dappe

doi:10.1088/1361-6463/aa64fe

Angle dependence of the local electronic properties of the graphene/MoS$_2$ interface determined by $\it ab$ $\it initio$ calculations

Daniela Di Felice ¹ Enrique Abad ² Cesar Gonzalez Pascual ¹ Alexander Smogunov ¹ Yannick Dappe ^{1, *}

* Auteur correspondant

1 GMT - Groupe Modélisation et Théorie

SPEC - UMR3680 - Service de physique de l'état condensé, IRAMIS - Institut Rayonnement Matière de Saclay

2 German Research School for Simulation Sciences

Abstract : We present a full theoretical study of the graphene/MoS$_2$ interface, using density functional theory (DFT) calculations and scanning tunneling microscopy (STM) simulations. In particular, we show that contrary to previous theoretical predictions, the rotation angle between the layers has no influence on the global electronic properties of the interface, providing a careful choice of lattice vectors and supercells is made, in order to avoid artificial modifications in the electronic structure. However, small modifications of the local electronic properties do appear, as revealed by the calculated STM images. This result might be exploited in nanoelectronic devices by specific local contacting.

Keywords : STM vdW heterostructures electronic structure graphene/MoS$_2$ DFT

Type de document :

Article dans une revue

Journal of Physics D: Applied Physics, IOP Publishing, 2017, 50, pp.17LT02. 〈10.1088/1361-6463/aa64fe〉

Domaine :

Physique [physics]

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Angle dependence of the local electronic properties of the graphene/MoS$_2$ interface determined by $\it ab$ $\it initio$ calculations

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