scholarly journals On the development of continuum material models for 2D materials from Density Functional Theory data

PAMM ◽  
2019 ◽  
Vol 19 (1) ◽  
Author(s):  
Farzad Shirazian ◽  
Ming Hu ◽  
Roger A. Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
2D Materials ◽  
Functional Theory ◽  
Material Models ◽  
Density Functional Theory Data

scholarly journals HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Catalysts ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 94
Author(s):  
Mailing Berwanger ◽  
Rajeev Ahuja ◽  
Paulo Cesar Piquini
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Species ◽  
First Principles ◽  
Density Functional ◽  
2D Materials ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Localized Levels

First principles density functional theory was used to study the energetic, structural, and electronic properties of HfS 2 and TiS 2 materials in their bulk, pristine monolayer, as well as in the monolayer structure with the adsorbed C, N, and P atoms. It is shown that the HfS 2 monolayer remains a semiconductor while TiS 2 changes from semiconductor to metallic behavior after the atomic adsorption. The interaction with the external atoms introduces localized levels inside the band gap of the pristine monolayers, significantly altering their electronic properties, with important consequences on the practical use of these materials in real devices. These results emphasize the importance of considering the interaction of these 2D materials with common external atomic or molecular species.

Edge dominated electronic properties of MoS2/graphene hybrid 2D materials: edge state, electron coupling and work function

2017 ◽  
Vol 5 (20) ◽  
pp. 4845-4851 ◽  
Author(s):  
Meng Guo ◽  
Yanmei Yang ◽  
Yanhua Leng ◽  
Li Wang ◽  
Huomin Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Work Function ◽  
Electronic Properties ◽  
Density Functional ◽  
2D Materials ◽  
Density Functional Theory Calculations ◽  
Edge State ◽  
Binding Pattern ◽  
Functional Theory ◽  
State Electron

The binding pattern, electronic properties and work function of MoS2 nanostructures stacked on a graphene substrate have been studied through density functional theory calculations.

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