Questions tagged [heterostructures]

For questions about heterostructures.

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How to rotate layer of heterostructure and save it to fractional coordinate using VESTA? [closed]

I'm building multilayer structure. I build the heterostructure importing the the to phase of structure in VESTA File -> New structure -> Phase -> Import ...
  • 121
8 votes
1 answer

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

I have worked with the SIESTA code last 2 years. Recently, I faced some errors Error in Cholesky factorisation in cdiag during graphene-BC3 heterostructure ...
10 votes
1 answer

Recommendation of open source software that could build Heterostructure models visually?

I am looking for open-source software that could help me to build Heterostructure models visually, I've been working with BIOVIA Materials Studio before, but I got no valid license now, so I'd like to ...
  • 1,843
5 votes
1 answer

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

So, I know that to calculate surface band structure of a material, you have to take its 2D system eg. single or few-layered. But, how to find the surface band structure in the case of heterostructures....
  • 1,571
5 votes
2 answers

Calculating the band structure with different unit cell

I have to do a electronic band structure calculation on a heterostructure using DFT calculation. First I do the calculation on each phase separately. I use a primitive unit cell to do the calculation ...
  • 2,723
8 votes
1 answer

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?
8 votes
1 answer

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

I am a beginner using VASP to do material modeling. I have made a heterostructure model written in the form of a POSCAR file. But the supercell is too big (it contains 60 atoms) so that the ...
  • 2,723
9 votes
2 answers

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. ...
  • 2,723
11 votes
3 answers

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 ...
  • 2,723
12 votes
0 answers

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?
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