scholarly journals Interplay between structure and electronic properties of layered transition-metal dichalcogenides: Comparing the loss function of1Tand2Hpolymorphs

2014 ◽  
Vol 90 (20) ◽  
Author(s):  
Pierluigi Cudazzo ◽  
Matteo Gatti ◽  
Angel Rubio
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Loss Function ◽  
Transition Metal Dichalcogenides ◽  
Metal Dichalcogenides ◽  
Layered Transition Metal

Wrinkle and Near Resonance Effect on the Vibrational and Electronic properties in Compressed Monolayer MoSe2

2021 ◽  
Author(s):  
Yan Liu ◽  
Qiang Zhou ◽  
Yalan Yan ◽  
Liang Li ◽  
Jian Zhu ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Transition Metal ◽  
Electronic Properties ◽  
Resonance Effect ◽  
Transition Metal Dichalcogenides ◽  
Effective Technique ◽  
Near Resonance ◽  
Metal Dichalcogenides

Pressure has been considered as an effective technique to modulate the structural, electronic, and optical properties of transition metal dichalcogenides (TMDs) materials. Here, by performing in situ high pressure Raman,...

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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