Étude numérique par DFT de joints de grains (MTBs) et de leur influence sur les propriétés électroniques d’hétérostructures latérales de TMDCs 2D

Translated title of the thesis: DFT calculations about grain boundaries (MTBs) and their influence on the electronic properties of lateral heterojunctions made from 2D TMDCs
  • David Antognini Silva

Student thesis: Master types › Master In Physics Research focus

Abstract

Transition metal di-chalcogenides (TMDCs) are materials that have a direct bandgap in their 2D form. Therefore, they can be used in the field of electronics for applications like the production of LEDs or transistors.
In this work, we calculated the band structures of several 2D TMDCs (MX2 with M=Mo or W; X=S, Se or Te). We also simulated the band structures and magnetism for different grain boundary geometries (MTBs) for the MoTe2 and MoSe2 cases. For the latter one, we have simulated STM images for those boundaries. From band structure calculations and partial density of states analysis of lateral MoSe2/WSe2 and MoTe2/WTe2 heterojunctions, we concluded that MTBs located at the heterojunction’s boundaries can modify the band alignment through those structures.
Date of Award24 Jan 2019
Original languageFrench
Awarding Institution
  • University of Namur
SupervisorLuc Henrard (Supervisor)

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