scholarly journals Electronic structure of superconducting copper intercalated transition metal dichalcogenides: First-principles calculations

2008 ◽  
Vol 78 (14) ◽  
Author(s):  
R. A. Jishi ◽  
H. M. Alyahyaei
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
First Principles Calculations ◽  
Metal Dichalcogenides

Basal plane activation in monolayer MoTe2 for the hydrogen evolution reaction via phase boundaries

2020 ◽  
Vol 8 (37) ◽  
pp. 19522-19532
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Basal Plane ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Phase Boundaries ◽  
Metal Dichalcogenides

The 2H/1T′ phase boundary activated hydrogen evolution reaction on two-dimensional transition metal dichalcogenides is well studied by comprehensive first-principles calculations.

Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study

2016 ◽  
Vol 18 (10) ◽  
pp. 7381-7388 ◽  
Author(s):  
Baiqing You ◽  
Xiaocha Wang ◽  
Zhida Zheng ◽  
Wenbo Mi
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
First Principles ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Black Phosphorene ◽  
Metal Dichalcogenides

The electronic structure of black phosphorene/XT2(X = Mo, W; T = S, Se, Te) two dimensional heterostructures is presented using the first-principles method.

Nanodots of transition metal dichalcogenides embedded in MoS2 and MoSe2: first-principles calculations

2017 ◽  
Vol 19 (38) ◽  
pp. 26240-26247
Author(s):  
Roberto Hiroki Miwa ◽  
Wanderlã L. Scopel ◽  
Everson S. Souza ◽  
José Eduardo Padilha ◽  
Adalberto Fazzio
Keyword(s):  
Transition Metal ◽  
Magnetic Moment ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
First Principles Calculations ◽  
Graphene Interface ◽  
Metal Dichalcogenides

The formation of a graphene interface with nanodots of NbS2 in MoS2 create a magnetic moment in the ND region.

Wrinkle facilitated hydrogen evolution reaction of vacancy-defected transition metal dichalcogenide monolayers

Nanoscale ◽  
2021 ◽  
Author(s):  
Mingjie Pu ◽  
Yufeng Guo ◽  
Wanlin Guo
Keyword(s):  
Hydrogen Production ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
Transition Metal Dichalcogenide ◽  
First Principles Calculations ◽  
Catalytic Activities ◽  
Metal Dichalcogenides

Utilizing transition metal dichalcogenides (TMDs) as catalysts in hydrogen evolution reaction (HER) exhibits a promising prospect for hydrogen production. Here by first-principles calculations we reveal that the catalytic activities of...

Hybridization induced metallic and magnetic edge states in noble transition-metal-dichalcogenides of PtX2 (X = S, Se) nanoribbons

2018 ◽  
Vol 20 (33) ◽  
pp. 21441-21446 ◽  
Author(s):  
Shan Liu ◽  
Ziran Liu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Edge States ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Metal Dichalcogenides

In the present work, a nanoribbon with two parallel metallic and magnetic edges was designed from a noble TMD 1T-PtX2 (X = S, Se) by employing first-principles calculations based on density functional theory (DFT).

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