scholarly journals Manipulating superconductivity of 1T-TiTe2by high pressure

2017 ◽  
Vol 5 (17) ◽  
pp. 4167-4173 ◽  
Author(s):  
R. C. Xiao ◽  
W. J. Lu ◽  
D. F. Shao ◽  
J. Y. Li ◽  
M. J. Wei ◽  
...  
Keyword(s):  
High Pressure ◽  
Transition Metal ◽  
First Principles ◽  
Transition Metal Dichalcogenide ◽  
First Principles Calculations

Superconductivity of transition metal dichalcogenide 1T-TiTe2under high pressure was investigated by 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.

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...

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...

scholarly journals Transition-metal nitride halide dielectrics for transition-metal dichalcogenide transistors

Nanoscale ◽  
2021 ◽  
Author(s):  
Mehrdad Rostami Osanloo ◽  
Ali Saadat ◽  
Maarten L. Van de Put ◽  
Akash Laturia ◽  
William G. Vandenberghe
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Transition Metal Dichalcogenide ◽  
First Principles Calculations ◽  
Metal Nitride ◽  
Mos Transistor ◽  
Transition Metal Nitride

Using first-principles calculations, we investigate six transition-metal nitride halides as potential vdW dielectrics for transition metal dichalcogenide channel transistors. We identify the best combinations for the p-MOS transistor technology.

scholarly journals Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Sabyasachi Tiwari ◽  
Maarten L. Van de Put ◽  
Bart Sorée ◽  
William G. Vandenberghe
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Room Temperature ◽  
Magnetic Order ◽  
Transition Metal Dichalcogenide ◽  
First Principles Calculations ◽  
Out Of Plane ◽  
Atomic Substitution ◽  
Mn Doped ◽  
Ordered State

AbstractUsing first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X–Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16–18% atomic substitution.

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