Questions tagged [heterostructures]

For questions about heterostructures.

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How to determine the unit cell in heterostructure?

I’ve to create a heterostructure from two monolayers, for example, two graphene sheets or two metal layers. And then I want to rotate the first layer relative to another one by some angle. The ...
Victor's user avatar
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3 votes
0 answers
94 views

I need molecular dynamics simulations input file for hexagonal heterostructures in quantum espresso [closed]

I m a material science student of PhD and search alot and make some input files for AIMD simulation but I didn't get the best output if anyone have the input file please provide me
Umair Khan 's user avatar
4 votes
1 answer
68 views

Modelling 2D semiconductor heterostructures including one magnetic layer with QE

I want to compute the electronic structure of a heterostructure composed of two 2D monolayers. I am stacking a TMD monolayer on top of a magnetic 2D monolayer. Both of them are semiconductors. Do I ...
franz's user avatar
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9 votes
1 answer
177 views

How to stack graphene and hBN on top of each other?

I read in papers (e.g. link) about AA stacking, where C atoms are above the B and N atoms, and AB stacking where one C atom is above the N or B atom, while the other C atom is above the h-BN hexagon. ...
Vladislav Gladkikh's user avatar
4 votes
0 answers
106 views

Hubbard U value on LaAlO3/SrTiO3 interface [closed]

I want to do a GGA+U calculation on the LaAlO3/SrTiO3 heterostructure to study the 2DEG formed at the interface. In all the references I came across they used U around 4eV-6eV on Ti 3d orbitals, I'm ...
ashutosh anand's user avatar
2 votes
0 answers
304 views

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 ...
gvd's user avatar
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9 votes
1 answer
604 views

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 ...
Milan Kumar Jena's user avatar
10 votes
1 answer
582 views

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 ...
Jack's user avatar
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5 votes
1 answer
873 views

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....
Ashique Lal's user avatar
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5 votes
2 answers
925 views

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 ...
JensenPang'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
8 votes
1 answer
702 views

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 ...
JensenPang's user avatar
  • 2,863
9 votes
2 answers
1k 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. ...
JensenPang's user avatar
  • 2,863
11 votes
3 answers
223 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
  • 2,863
12 votes
0 answers
73 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?
Daniel M.'s user avatar
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