scholarly journals In silico design of 2D polymers containing truxene-based platforms: insights into their structural and electronic properties

2020 ◽  
Vol 8 (43) ◽  
pp. 15416-15425
Author(s):  
Sergio Gámez-Valenzuela ◽  
Marcelo Echeverri ◽  
Berta Gómez-Lor ◽  
José I. Martínez ◽  
M. Carmen Ruiz Delgado
Keyword(s):  
Electronic Properties ◽  
In Silico ◽  
2D Materials ◽  
In Silico Design ◽  
Structural And Electronic Properties ◽  
2D Polymers

A total of 27 different 2D truxene-based polymers were theoretically investigated. Our results provide interesting guidelines to design novel 2D materials with applications ranging from sensing to photocatalysis or electronics.

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.

Tailoring the structural and electronic properties of an SnSe2/MoS2 van der Waals heterostructure with an electric field and the insertion of a graphene sheet

2019 ◽  
Vol 21 (39) ◽  
pp. 22140-22148 ◽  
Author(s):  
Tuan V. Vu ◽  
Nguyen V. Hieu ◽  
Le T. P. Thao ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
Graphene Sheet ◽  
2D Materials ◽  
Van Der Waals ◽  
Optoelectronic Devices ◽  
Two Dimensional ◽  
Van Der Waals Heterostructure ◽  
Two Dimensional Materials ◽  
Structural And Electronic Properties

van der Waals heterostructures by stacking different two-dimensional materials are being considered as potential materials for nanoelectronic and optoelectronic devices because they can show the most potential advantages of individual 2D materials.

DFT study of magnetic interfaces based on half-metallic Co2FeGe1/2Ga1/2 with h-BN and MoSe2 monolayers

2021 ◽  
Author(s):  
Konstantin Larionov ◽  
Jose Pais Pereda ◽  
Pavel Borisovich Sorokin
Keyword(s):  
Electronic Properties ◽  
2D Materials ◽  
Dft Study ◽  
Half Metallic ◽  
Structural And Electronic Properties

A large variety of recently predicted and synthesized 2D materials significantly broaden capabilities of magnetic interfaces design for spintronics applications. Their diverse structural and electronic properties allow finely adjust interfacial...

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

Developing FGFR4 Inhibitors As Potential Anti-Cancer Agents Via In Silico Design, Supported by In Vitro and Cell-Based Testing

2013 ◽  
Vol 999 (999) ◽  
pp. 1-15
Author(s):  
H.K. Ho ◽  
G. Nemeth ◽  
Y.R. Ng ◽  
E. Pang ◽  
C. Szantai-Kis ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Design ◽  
Anti Cancer
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