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Questions tagged [dichalcogenides]

Questions about dichalcogenides.

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Exploring the Impact of Transition Metal Doping Percentage on Hydrogen Evolution Reaction Catalysis in Transition Metal Dichalcogenides using DFT

Transition metal dichalcogenides (TMDCs) are extensively researched for their efficiency as catalysts in the hydrogen evolution reaction (HER). I aim to employ Density Functional Theory (DFT) to ...
6 votes
1 answer

Modeling techniques for simulating the electronic and structural properties of Transition Metal Dichalcogenide nanotubes

Dear Matter Modeling Stack Exchange community, I am currently working on calculating the electronic and structural properties of Transition Metal Dichalcogenide (TMD) nanotubes using DFT, with a ...
3 votes
0 answers

How is exciton binding energy calculated?

I am having some difficulties understanding values of exciton binding energies for $\ce{MoS2}$ monolayer. In various papers: Interlayer and intralayer excitons in MoS2/WS2 and MoSe2/WSe2 ...
11 votes
3 answers

How does a beginner condensed matter theorist working on real materials, get up to speed?

I asked this on Physics.SE and got recommended here. More precisely, as a condensed matter theory PhD student, I am often overwhelmed by the wide variety of chemical formulas that experimentalists ...
8 votes
1 answer

Valleys and time reversal symmetry (Zeeman effect)

Right now I'm focused on transition metal dichalcogenides. These compounds in the Brillouin zone have valleys in the valence band and in the conduction band at points K and -K. From what I've seen of ...
7 votes
0 answers

Difference between graphics in the Zeeman effect [closed]

I've been reading articles about Zeeman's effect on TMDs specifically on WSe$_2$. In the article: Srivastava, Ajit, Sidler, Meinrad, Allain, Adrien, Lembke, Dominik, Kis, Andras, Imamoğlu, A., Valley ...
9 votes
1 answer

Quantum confinement of transition metal dichalcogenides (TMDs)

TMDs (transition metal dichalcogenides) are materials that can have a layered structure. When moving from bulk to monolayers, the bandgap changes from indirect to direct according to the image (DFT to ...
17 votes
2 answers

Berry's curvature and magnetic moment in TMDCs

I am studying the transition metal dichalcogenides (TMDCs) and one of the applications that these materials have is their use in valleytronics. Valleytronics is related to the magnetic moment, Berry ...
8 votes
3 answers

Why can't we change the spin angular momentum of electrons with an external optical field?

I have read this paper many times: Coupled Spin and Valley Physics in Monolayers of MoS2 and Other Group-VI Dichalcogenides. Interestingly, this paper is also discussed many times in this community, ...
11 votes
2 answers

Separation of valence bands in transition metal dichalcogenides (TMDs)

The image below refers to a phenomenon that occurs in TMDCs (transition metal dichalcogenides) monolayers that allowed the development of valleytronics. Why are there separate bands of different ...
22 votes
2 answers

Calculating HSE06 band structures on Quantum ESPRESSO

I am currently trying to figure out how to compute band structures for my system, using the hybrid functional HSE06. I'm doing this on Quantum Espresso. As I understand, there are a handful of ways to ...
11 votes
2 answers

How to derive the effective Hamiltonian of two-dimensional TMDCs monolayers?

TMDs are transition metal dichalcogenides and have the chemical formula MX$_2$ where M is the transition metal and X is the chalcogen. An example of a TMD is MoSe$_2$. I would like to demonstrate that ...
8 votes
1 answer

Physical origin for higher bandgaps when going from bulk to few-layers

This is a trend that's observed in most materials that I've observed. When you go from bulk to monolayer, the bandgap of the material increases: this is true for commonly studied materials like ...
15 votes
1 answer

VASP Dielectric constants: What potential to use?

I've simulated the dielectric constants using the LEPSILON = .TRUE. tag and the PBE GPAW potentials. A collegue mentioned that for accurate results norm conserving pseudo-potentials are the way to go. ...
11 votes
1 answer

Anomalous Quantum Hall Effect

I am studying the transition metal dichalcogenides (TMDs) and I have seen webinars and articles that said that these materials exhibited the anomalous quantum Hall effect related to the curvature of ...
8 votes
1 answer

Inversion symmetry in 2D materials

Transition metal dichalcogenides (TMDs) are composed of three atomic planes and often two atomic species: a metal and two chalcogens. The honeycomb, hexagonal lattice has three fold symmetry and can ...
5 votes
1 answer

Best vdW correction functional for transition metal dichalcogenides

For relaxation of transition metal dichalcogenides (e.g.: WS2) using the VASP code, what is the best choice for vdW correction method (e.g.: DFT-D2, DFT-D3 or optB88-vdW) that can give you good ...