9 votes

How to determine whether we can put two semiconductor thin film together?

In the experiment, you can always put two semiconducting crystal layers together. For DFT simulation, you can also stack two semiconducting crystal layers together, but you must consider the lattice ...
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8 votes
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Creating a heterostructure in VESTA

Since the constituent monolayers have generally differing lattice constants, special care is needed in the construction of the atomic models in such a way that the strain is minimized. Let us denote ...
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6 votes

How to separate the band structure of different materials in heterostructures using Quantum ESPRESSO?

I believe what you are referring to is a "projected" or "fat" band structure diagram. By assigning colors (or line thickness) to a basis on which you project the Kohn-Sham states (...
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6 votes
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How to determine whether we can put two semiconductor thin film together?

Speaking as someone who does both computational modeling and experiment, there is not a trivial answer! I'm not sure if you are referring to 2D materials (which Jack addressed in his answer) but I am ...
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5 votes

Electron Affinity of Semiconductors via DFT

This may be a bit of a rough answer, so apologies in advance... Since the eigenvalues obtained using non-energy-consistent pseudopotentials (i.e. the situation in VASP as far as I know) do not ...
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5 votes

How to determine whether we can put two semiconductor thin film together?

Since we focusing on matter modeling I would try to provide a method a general method of actually creating these models. As others have mentioned, you will need to deal with the problem of ...
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5 votes

How to resolve "Error in Cholesky factorisation in cdiag" in SIESTA?

Generally a failure in the Cholesky factorization happens when two orbitals are extremely similar and thus the overlap matrix $\mathbf S$ becomes singular. If you get this error first check the ...
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4 votes
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Recommendation of open source software that could build Heterostructure models visually?

Not a fully GUI solution but if we can assume you get a primitive cell to work with, Atomic Simulation Environment can generate your surface. For some extra spice, its common to want to make root ...
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3 votes

Calculating the band structure with different unit cell

The electronic band structure is a concept for periodic system. Heterostructures are not periodic system (in the direction of heterostructure grow). What is done is an approximation where the bulk's ...
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2 votes

How to create an effective INCAR setting in VASP for a heterostructure calculation?

Two things are important for the computational speed for VASP users. The first thing is ENCUT, which is controlled by the INCAR file. For a quick calculation, you can pick up this value just by ...
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1 vote

Calculating the band structure with different unit cell

I think Camps gives a mostly correct answer for this. I will say though, it may be possible in some cases to generate a band structure in the direction of the heterostructure by making a periodic ...
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1 vote

Creating a heterostructure in VESTA

Make a supercell of both the unit cells, so that they fit on top of each other.
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