Role of the A-Element in the Structural, Mechanical, and Electronic Properties of Ti3AC2 MAX Phases

2021 ◽  
Author(s):  
Xian-Hu Zha ◽  
Xiufang Ma ◽  
Shiyu Du ◽  
Rui-Qin Zhang ◽  
Ran Tao ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Max Phases

Preponderant role of pentafluorophenyl moieties for tuning the electronic properties of extended benzodifuran-azomethine derivatives

2021 ◽  
Author(s):  
Chady Moussallem ◽  
Magali Allain ◽  
Frédéric Gohier ◽  
Pierre Frere
Keyword(s):  
Electronic Properties ◽  
Electron Donor ◽  
Electron Acceptor

From a central 3,7-bis(perfluorophenyl)-BDF unit, the extension performed with electron acceptor perfluorophenyl groups and/or electron donor N,N-dimethylamino groups via an imine link leads to symmetrical AAA and DAD or dissymmetrical...

scholarly journals Photocatalytic H2 generation over In2TiO5, Ni substituted In2TiO5 and NiTiO3 – a combined theoretical and experimental study

RSC Advances ◽  
2015 ◽  
Vol 5 (75) ◽  
pp. 61218-61229 ◽  
Author(s):  
A. M. Banerjee ◽  
M. R. Pai ◽  
A. Arya ◽  
S. R. Bharadwaj
Keyword(s):  
Crystal Structure ◽  
Experimental Study ◽  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Properties ◽  
H2 Generation ◽  
Ni Substitution ◽  
Consequent Effect ◽  
Photocatalytic H2 Generation

Role of Ni substitution in modifying the crystal structure, optical absorption properties and electronic properties of indium titanate, In2(1−x)Ni2xTiO5−δ (0.0 ≤ 2x ≤ 0.4) and its consequent effect on the photocatalytic properties for H2 generation.

A genomic approach to the stability, elastic, and electronic properties of the MAX phases (Phys. Status Solidi B 8/2014)

2014 ◽  
Vol 251 (8) ◽  
pp. n/a-n/a
Author(s):  
Sitaram Aryal ◽  
Ridwan Sakidja ◽  
Michel W. Barsoum ◽  
Wai-Yim Ching
Keyword(s):  
Electronic Properties ◽  
Max Phases ◽  
Genomic Approach ◽  
The Stability

scholarly journals Role of Ni substitution on structural, magnetic and electronic properties of epitaxial CoCr2O4 spinel thin films

2020 ◽  
Vol 31 (28) ◽  
pp. 285708 ◽  
Author(s):  
P Mohanty ◽  
S Chowdhury ◽  
R J Choudhary ◽  
A Gome ◽  
V R Reddy ◽  
...  
Keyword(s):  
Thin Films ◽  
Electronic Properties ◽  
Ni Substitution

scholarly journals Strain-induced effects on the electronic properties of 2D materials

2020 ◽  
Vol 10 ◽  
pp. 184798042090256 ◽  
Author(s):  
Sara Postorino ◽  
Davide Grassano ◽  
Marco D’Alessandro ◽  
Andrea Pianetti ◽  
Olivia Pulci ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Many Body ◽  
Functional Theory ◽  
Metal Dichalcogenides ◽  
Extreme Sensitivity ◽  
Nonuniform Strain

Thanks to the ultrahigh flexibility of 2D materials and to their extreme sensitivity to applied strain, there is currently a strong interest in studying and understanding how their electronic properties can be modulated by applying a uniform or nonuniform strain. In this work, using density functional theory (DFT) calculations, we discuss how uniform biaxial strain affects the electronic properties, such as ionization potential, electron affinity, electronic gap, and work function, of different classes of 2D materials from X-enes to nitrides and transition metal dichalcogenides. The analysis of the states in terms of atomic orbitals allows to explain the observed trends and to highlight similarities and differences among the various materials. Moreover, the role of many-body effects on the predicted electronic properties is discussed in one of the studied systems. We show that the trends with strain, calculated at the GW level of approximation, are qualitatively similar to the DFT ones solely when there is no change in the character of the valence and conduction states near the gap.

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