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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 (E_F) 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

SUBMITTER: Ramos M

PROVIDER: S-EPMC9571706 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

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On the Electronic Structure of 2H-MoS₂: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM.

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On the Electronic Structure of 2H-MoS2: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM.

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On the Electronic Structure of 2H-MoS₂: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM.