scholarly journals Time-dependent density-matrix functional theory for trion excitations: Application to monolayerMoS2and other transition-metal dichalcogenides

2014 ◽  
Vol 90 (8) ◽  
Author(s):  
Alfredo Ramirez-Torres ◽  
Volodymyr Turkowski ◽  
Talat S. Rahman
Keyword(s):  
Transition Metal ◽  
Density Matrix ◽  
Transition Metal Dichalcogenides ◽  
Time Dependent ◽  
Functional Theory ◽  
Metal Dichalcogenides ◽  
Dependent Density

Excitons in two-dimensional atomic layer materials from time-dependent density functional theory: mono-layer and bi-layer hexagonal boron nitride and transition-metal dichalcogenides

2020 ◽  
Vol 22 (5) ◽  
pp. 2908-2916 ◽  
Author(s):  
Yasumitsu Suzuki ◽  
Kazuyuki Watanabe
Keyword(s):  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Transition Metal Dichalcogenides ◽  
Atomic Layer ◽  
Time Dependent ◽  
Two Dimensional ◽  
Functional Theory ◽  
Mono Layer ◽  
Metal Dichalcogenides ◽  
Dependent Density

Time-dependent density functional theory has been applied to the calculation of absorption spectra for two dimensional atomic layer materials: mono-layer and bi-layer hexagonal boron nitride and mono-layer transition metal dichalcogenides.

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...

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.

Metal Dichalcogenide Nanomeshes: Structural, Electronic and Magnetic Properties

2021 ◽  
Author(s):  
Mohamed Helal ◽  
H. M. El-Sayed ◽  
Ahmed A Maarouf ◽  
Mohamed Fadlallah
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Dichalcogenides

Motivated by the successful preparation of two-dimensional transition metal dichalcogenides (2D- TMDs) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical,...

scholarly journals Study on photoelectric characteristics of monolayer WS2 films

RSC Advances ◽  
2019 ◽  
Vol 9 (64) ◽  
pp. 37195-37200 ◽  
Author(s):  
Lin Wang ◽  
Wenyan Wang ◽  
Quan Wang ◽  
Xiaochun Chi ◽  
Zhihui Kang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Optoelectronic Devices ◽  
Time Dependent ◽  
Two Dimensional ◽  
Photoelectric Characteristics ◽  
Metal Dichalcogenides

It is important to determine the time-dependent evolution of the excited monolayer WS2, which will provide a basis for the reasonable design of optoelectronic devices based on two-dimensional transition metal dichalcogenides.

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