scholarly journals Structural Transformations in Two-Dimensional Transition-Metal Dichalcogenide MoS2 under an Electron Beam: Insights from First-Principles Calculations

2017 ◽  
Vol 8 (13) ◽  
pp. 3061-3067 ◽  
Author(s):  
Silvan Kretschmer ◽  
Hannu-Pekka Komsa ◽  
Peter Bøggild ◽  
Arkady V. Krasheninnikov
Keyword(s):  
Electron Beam ◽  
Transition Metal ◽  
First Principles ◽  
Structural Transformations ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
First Principles Calculations

Improved thermoelectric properties of WS2-WSe2 phononic crystals: insights from first-principles calculations

Nanoscale ◽  
2021 ◽  
Author(s):  
Dan Han ◽  
Xiaoheng Yang ◽  
Mu Du ◽  
Gongming Xin ◽  
Jingchao Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Physical Properties ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Phononic Crystals ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
First Principles Calculations

Recently, two-dimensional transition metal dichalcogenide (TMDC) monolayers have stirred much attention owing to their excellent physical properties. In the present study, we systematically investigate the thermoelectric properties of different WS2-WSe2...

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

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.

scholarly journals The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures

2018 ◽  
Vol 20 (48) ◽  
pp. 30351-30364 ◽  
Author(s):  
Ke Xu ◽  
Yuanfeng Xu ◽  
Hao Zhang ◽  
Bo Peng ◽  
Hezhu Shao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Transport Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenide ◽  
First Principles Calculations

We have investigated the structure and electronic, mechanical, transport and optical properties of van der Waals transition metal dichalcogenide heterostructures using first-principles calculations.

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