Ab initio analysis of structural and electronic properties and excitonic optical responses of eight Ge-based 2D materials

2020 ◽  
Vol 127 (21) ◽  
pp. 214301
Author(s):  
Ali Ghojavand ◽  
S. Javad Hashemifar ◽  
Mahdi Tarighi Ahmadpour ◽  
Alexander V. Shapeev ◽  
Amir Alhaji ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
2D Materials ◽  
Optical Responses ◽  
Structural And Electronic Properties

Hydrogenated Amorphous Silicon Nitride: Structural and Electronic Properties

1998 ◽  
Vol 538 ◽  
Author(s):  
J. F. Justo ◽  
F. De Brito Mota ◽  
A. Fazziom
Keyword(s):  
Silicon Nitride ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Electronic Properties ◽  
Interatomic Potential ◽  
Hydrogen Atoms ◽  
Hydrogen Incorporation ◽  
Amorphous Silicon Nitride ◽  
Structural And Electronic Properties ◽  
Hydrogenated Amorphous

AbstractWe combined empirical and ab initio methods to study structural and electronic properties of amorphous silicon nitride. For such study, we developed an interatomic potential to describe the interactions between silicon, nitrogen, and hydrogen atoms. Using this potential, we performed Monte Carlo simulations in a simulated annealing scheme to study structural properties of amorphous silicon nitride. Then this potential was used to generate relevant structures of a-SiNx:Hy which were input configurations to ab initio calculations. We investigated the electronic and structural role played by hydrogen incorporation in amorphous silicon nitride.

scholarly journals Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches

2018 ◽  
Vol 2 (1) ◽  
pp. 1800128 ◽  
Author(s):  
Sherif Abdulkader Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joe Shapter ◽  
David A. Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Electronic Properties ◽  
2D Materials ◽  
Learning Approaches ◽  
Structural And Electronic Properties ◽  
Efficient Prediction

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.

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