@article{cdb2e5769b484d35a166f854530b16c4,
title = "On the Electronic Structure of 2H-MoS2: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM",
abstract = "We present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS2 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 transition from the typical semiconducting phase, near Fermi energy level (EF) as a function of bending, which can mainly occur due to bending curvatures inducing a stretching and contracting of sulfur-sulfur chemical bonds located mostly over basal (001)-plane; furthermore, molybdenum ions play a major role in such transitions due to reallocation of their metallic d-character orbitals and the creation of “free electrons”, possibly having an overlap between Mo-dx2-y2 and Modz2 orbitals. This research on the metallic transition of 2H-MoS2 allows us to understand the high catalytic activity for MoS2 nanostructures as extensively reported in the literature.",
keywords = "DFT, HOMO, LUMO, MoS, band structure, isosurface",
author = "Manuel Ramos and L{\'o}pez-Gal{\'a}n, {Oscar A.} and Javier Polanco and Miguel Jos{\'e}-Yacam{\'a}n",
note = "Funding Information: The authors thank Programa de Fortalecimiento a la Calidad Educativa PFCE-2019 of Secretaria de Eduaci{\'o}n Publica of M{\'e}xico at Instituto de Ingenier{\'i}a y Tecnolog{\'i}a of Universidad Aut{\'o}noma de Ciudad Ju{\'a}rez for providing the BIOVIA Materials Studio 9.0. OALG. The authors thank the graduate scholarship program of Consejo Nacional de Ciencia y Tecnolog{\'i}a-M{\'e}xico #735528. Manuel Ramos gives special thanks to Sistema Nacional de Investigadores of CONACyT-M{\'e}xico for the fellowship award 2021–24. Esta obra fue publicada con el apoyo del Instituto de Innovaci{\'o}n y Competitividad de la Secretar{\'i}a de Innovaci{\'o}n y Desarrollo Econ{\'o}mico del Estado de Chihuahua. {\textregistered} Funding Information: This research was funded by Programa de Fortalecimiento a la Calidad Educativa PFCE-2019 of Secretaria de Eduaci{\'o}n Publica of M{\'e}xico at Ciudad Universitaria and Instituto de Ingenier{\'i}a y Tecnolog{\'i}a of Universidad Aut{\'o}noma de Ciudad Ju{\'a}rez for providing with BIOVIA Materials Studio{\textregistered} 9.0 and M.C. German Martinez Marquez for assistance with user accounts set up. Publisher Copyright: {\textcopyright} 2022 by the authors.",
year = "2022",
month = oct,
doi = "10.3390/ma15196732",
language = "English (US)",
volume = "15",
journal = "Materials",
issn = "1996-1944",
publisher = "MDPI AG",
number = "19",
}