Enhancing the Thermoelectric Properties of Layered Transition-Metal Dichalcogenides 2H-MQ2(M = Mo, W; Q = S, Se, Te) by Layer Mixing: Density Functional Investigation

2013 ◽  
Vol 25 (18) ◽  
pp. 3745-3752 ◽  
Author(s):  
Changhoon Lee ◽  
Jisook Hong ◽  
Myung-Hwan Whangbo ◽  
Ji Hoon Shim
Keyword(s):  
Transition Metal ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Metal Dichalcogenides ◽  
Layered Transition Metal ◽  
Functional Investigation ◽  
Mixing Density

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

Electronic and Thermoelectric Properties of Transition-Metal Dichalcogenides

2021 ◽  
Author(s):  
Daniel I. Bilc ◽  
Diana Benea ◽  
Viorel Pop ◽  
Philippe Ghosez ◽  
Matthieu J. Verstraete
Keyword(s):  
Transition Metal ◽  
Thermoelectric Properties ◽  
Transition Metal Dichalcogenides ◽  
Metal Dichalcogenides

scholarly journals Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

2021 ◽  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

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