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 ...
Jack's user avatar
  • 15.1k
6 votes
Accepted

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 ...
Kevin J. May's user avatar
  • 3,151
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 ...
Kevin J. May's user avatar
  • 3,151
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 ...
Tristan Maxson's user avatar
4 votes

VASP - suggestion on optimization of interfaced slabs

Thanks to @ShaunHa's reply, which cleverly allows slabs to be stacked in the z-direction, I created a customised (simplified) add_adsorbate function that can stack slabs in the 'x', 'y' or 'z' ...
Salvios's user avatar
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3 votes
Accepted

Work of Separation

After a long search I finally found the answer I've been looking for. To calculate the work of separation beneath the interface or at any layer you insert a small vacuum for example 5 Angstrom and ...
Nana Kofi Boakye's user avatar
3 votes

What are the steps to prepare a solid-solid interface for adsorption studies in plane-wave DFT?

You can get a tutorial for what you want in this way: Open the VirtualNanoLab From the Help menu, got to VNL Tutorials... Click ...
Camps's user avatar
  • 23.3k
2 votes

Python code for combining two surfaces to form an interface

ASE You could achieve the stacking using the Atomic Simulation Environment (ASE) python library. Below I have attached a sample code for stacking using the 2 POSCAR files you have attached. Also, I ...
Vandan Revanur's user avatar
1 vote
Accepted

How to model an interface between two solids

For bulk interface you need to freeze both atoms at the bottom and those at the top. For a slab model all the top layers are relaxed. @Salvios answer was correct but it was added as a comment and not ...

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