Questions tagged [dichalcogenides]

Questions about dichalcogenides.

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8
votes
1answer
80 views

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 ...
5
votes
1answer
58 views

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 ...
7
votes
1answer
99 views

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 ...
9
votes
0answers
84 views

Hamiltonian of TMDs - derivation

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 ...
10
votes
1answer
92 views

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
1answer
65 views

Separation of valence bands in transition metal dichalcogenides (TMDs)

The image below refers to a phenomenon that occurs in TMDs (transition metal dichalcogenides) that allowed the development of valleytronics. Why are there separate bands of different colors in this ...
15
votes
2answers
207 views

Berry's curvature and magnetic moment (transition metal dichalcogenides)

I am studying the transition metal dicalcogenides and one of the applications that these materials have is their use in valleytronics. Valleytronics is related to the magnetic moment, Berry curvature, ...
14
votes
1answer
588 views

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 ...
15
votes
1answer
127 views

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. ...