Questions tagged [heterostructures]

For questions about heterostructures.

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7
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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?
7
votes
0answers
23 views

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

I am a beginner of using VASP to do material Modelling. I have made a heterostructure model written in the form of POSCAR file. But the supercell is too big (it contains 60 atom) so that the ...
9
votes
2answers
134 views

Creating a heterostructure in VESTA

I have two different crystal structure and I want to create a heterostructure but the problem is that the shape of their unit cell is different. I know how to combine them if their unit cell are same. ...
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
0answers
44 views

What are good references to learn how to model heterostructures using DFT? [closed]

I am interested in modeling heterostructures using DFT. What are some good references to start learning?