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Questions tagged [heterostructures]

For questions about heterostructures.

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6 votes
1 answer
193 views

Does the Grimme D3 correction improve band gaps of vdW heterostructures?

I am doing band structure calculations of 2 by 2 by 1 MoS2/MoSe2 van der Waals heterostructure in Quantum Espresso. I have noticed that adding Grimme DFT-D3 correction to PBE functional has very ...
Rafi Ullah's user avatar
4 votes
0 answers
34 views

Heterostructure "relax" calculation is taking too much time

I am performing relax for WS2/CrN heterostructure on QE. It has already taken a month and still not converged. I am not sure if ...
Misbah 's user avatar
  • 333
3 votes
0 answers
37 views

How to make a heterostructure

I have two hexagonal structures with lattice parameters 3.425 and 3.14. I try supercell or sqrt3 method but lattice mismatch does not reduced. Is there in way to make a heterostructure from these ...
Khushi's user avatar
  • 183
5 votes
0 answers
36 views

How to choose vacuum value for monolayer and heterostructure?

I have read several articles but I am confused how to choose vacuum in case of 2D materials. Should we add vacuum of 20A in one side of monolayer or 10, 10A on both side of monolayer? Kindly suggest ...
Khushi's user avatar
  • 183
3 votes
0 answers
44 views

heterostructure using two monolayers from different crystal systems

How to create a heterostructure using two monolayers from different crystal systems: a hexagonal system (a = b = 3.17 Å, c = 18 Å, α = β = 90°, γ = 120°) and an orthorhombic system (a = 3.77 Å, b = 4....
Zubair Nabi's user avatar
5 votes
0 answers
42 views

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
  • 49
3 votes
0 answers
114 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
101 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
  • 297
9 votes
1 answer
203 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
120 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
345 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
  • 121
9 votes
1 answer
708 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
645 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
  • 2,067
5 votes
1 answer
929 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
  • 1,641
5 votes
2 answers
999 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
  • 2,903
8 votes
1 answer
793 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
752 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
  • 2,903
10 votes
2 answers
2k 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
  • 2,903
12 votes
3 answers
226 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
  • 2,903
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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