On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM

On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM

We present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS<sub>2</sub> layers up to 75° using information from in-situ nanoindentation TEM observations. The results from HOMO/LUMO and density of states plots indicate a metallic transit...

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Bibliographic Details
Main Authors: Manuel Ramos, Oscar A. López-Galán, Javier Polanco, Miguel José-Yacamán
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Materials
Subjects:
MoS<sub>2</sub>
band structure
isosurface
DFT
HOMO
LUMO
Online Access:https://www.mdpi.com/1996-1944/15/19/6732

Internet

https://www.mdpi.com/1996-1944/15/19/6732

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