scholarly journals On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb

Electronics ◽  
2015 ◽  
Vol 5 (4) ◽  
pp. 1 ◽  
Author(s):  
Agnieszka Kuc ◽  
Thomas Heine
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metal Dichalcogenide ◽  
The Stability

Electronic Structure of Ru2 Si3

1991 ◽  
Vol 234 ◽  
Author(s):  
P. Pecheur ◽  
G. Toussaint
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Electron Concentration ◽  
Valence Electron ◽  
Tight Binding ◽  
Transition Metal Atom ◽  
Valence Electron Concentration ◽  
Tight Binding Method ◽  
The Stability

ABSTRACTThe electronic structure of Ru2Si3 has been calculated with the empirical tight binding method and the recursion procedure. The calculation strongly indicates that there exists a gap in the structure, which makes Ru2Si3 semiconducting, as found experimentally and explains the stability of the chimney-ladder phases for a valence electron concentration per transition metal atom smaller than 14.

Electronic Structure, Multiatom Interactions, Stability of Ordered Structures and Short Range Order in Binary Transition Metal Alloys

1982 ◽  
Vol 21 ◽  
Author(s):  
A. Bieber ◽  
F. GAUTIER
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Metal Alloys ◽  
Ordered Structures ◽  
Transition Metal Alloys ◽  
The Stability ◽  
Pair Interactions

ABSTRACTMlultiatom interactions required in the statistical models used for the study of both the stability of ordered structures in the ground state and the chemical short range order, have been computed from the electronic structure for transition metal alloys. It is shown that : i) the most important interactions coming from “d” bands are those corresponding to self-retraced paths, the contributions of compact clusters being negligible ; ii) in general the results obtained using only second order pair interactions are valid provided that the concentration dependence of the pair interactions is taken into account. However in a few peculiar cases these results may be qualitatively modified.

Twisted MX2/MoS2heterobilayers: effect of van der Waals interaction on the electronic structure

Nanoscale ◽  
2017 ◽  
Vol 9 (48) ◽  
pp. 19131-19138 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Zhiwen Zhuo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Transition Metal Dichalcogenide ◽  
First Principles Study

A comprehensive first-principles study of the electronic properties of twisted 2D transition metal dichalcogenide (TMDC) heterobilayers MX2/MoS2(M = Mo, Cr, W; X = S, Se) with different rotation angles has been performed.

scholarly journals From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

2016 ◽  
Vol 113 ◽  
pp. 311-319 ◽  
Author(s):  
Liang-Feng Huang ◽  
Blazej Grabowski ◽  
Jian Zhang ◽  
Min-Jie Lai ◽  
C. Cem Tasan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Phase Diagrams ◽  
Metal Alloys ◽  
Bottom Up ◽  
Transition Metal Alloys ◽  
The Stability

scholarly journals Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

2017 ◽  
Vol 8 ◽  
pp. 2711-2718 ◽  
Author(s):  
Xiaoli Sun ◽  
Zhiguo Wang
Keyword(s):  
Transition Metal ◽  
Lithium Ion Batteries ◽  
Anode Materials ◽  
Lithium Ion ◽  
Transition Metal Dichalcogenide ◽  
Metallic Materials ◽  
First Principles Calculations ◽  
Narrow Bandgap ◽  
The Stability ◽  
And Diffusion

Using first principles calculations, we studied the stability and electronic properties of transition metal dichalcogenide monolayers of the type MX2 (M = Ti, Zr, Hf, V, Nb, Ta, Mo, Cr, W; X= S, Se, Te). The adsorption and diffusion of lithium on the stable MX2 phase was also investigated for potential application as an anode for lithium ion batteries. Some of these compounds were found to be stable in the 2H phase and some are in the 1T or 1T' phase, but only a few of them were stable in both 2H/1T or 2H/1T' phases. The results show that lithium is energetically favourable for adsorption on MX2 monolayers, which can be semiconductors with a narrow bandgap and metallic materials. Lithium cannot be adsorbed onto 2H-WS2 and 2H-WSe2, which have large bandgaps of 1.66 and 1.96 eV, respectively. The diffusion energy barrier is in the range between 0.17 and 0.64 eV for lithium on MX2 monolayers, while for most of the materials it was found to be around 0.25 eV. Therefore, this work illustrated that most of the MX2 monolayers explored in this work can be used as promising anode materials for lithium ion batteries.

Silicene nanoribbons on transition metal dichalcogenide substrates: Effects on electronic structure and ballistic transport

Nano Research ◽  
2016 ◽  
Vol 9 (11) ◽  
pp. 3394-3406 ◽  
Author(s):  
Bas van den Broek ◽  
Michel Houssa ◽  
Augustin Lu ◽  
Geoffrey Pourtois ◽  
Valery Afanas’ev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ballistic Transport ◽  
Transition Metal Dichalcogenide ◽  
Silicene Nanoribbons
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