Questions tagged [solid-solid-interface]

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7
votes
1answer
47 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?
11
votes
3answers
175 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 ...
12
votes
1answer
72 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.