Questions tagged [solid-solid-interface]

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3 votes
1 answer
132 views

Python code for combining two surfaces to form an interface

I have two surfaces named POSCAR1 and POSCAR2. I want to stack the surface of POSCAR2 on POSCAR1 to form an interface and also to match their lattice constants. I tried a solution here by adding it ...
Nana Kofi Boakye's user avatar
3 votes
1 answer
100 views

How to model an interface between two solids

I have two solid surfaces that I want to combine to study the interface as seen in the attached image. What I know is the lower part of the bottom structure is fixed to mimic the bulk. However, do I ...
Nana Kofi Boakye's user avatar
4 votes
1 answer
119 views

Work of Separation

I want to calculate the work of separation between layers of a structure as I have attached from the literature. I know how to calculate at the interface but How about a layer below the interface or ...
Nana Kofi Boakye's user avatar
4 votes
1 answer
145 views

VASP - suggestion on optimization of interfaced slabs

I am currently trying to create a CeO2 (100) / CoO (200) interface for a bulk oxide. Unlike what I usually see, slabs stacked on the z-axis ("vertically"), I would like to stack the two &...
Salvios's user avatar
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8 votes
1 answer
716 views

Electron Affinity of Semiconductors via DFT

Can we calculate electron affinity of a semiconductor (e.g., for Si) using density functional theory calculations in VASP? Which calculations are needed to compute electron affinity and band offsets?
Shahid Sattar's user avatar
12 votes
3 answers
224 views

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

I am beginner of material modelling that's why my question may be basic and I have no direction. If we want to see whether two crystal layer(semiconductor) can be put together, can the DFT calculation ...
JensenPang's user avatar
  • 2,883
12 votes
1 answer
158 views

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

Please, how may one simulate a solid-solid interface that one can carry out adsorption studies from. I tried using virtual nanolab in Quantum ATK but didn't get a hand of it.
ABDULMUJEEB's user avatar