Questions tagged [doping]
Questions related to calculations involving doping or dopants or materials with dopants in them.
12
questions
5
votes
1
answer
89
views
How to model a doped surface?
I want to start studying some single-atom catalysts doping with a transition metal. However, I do not what protocol I should follow.
Based on the articles that I read, I should dope my surface only ...
- 1,550
2
votes
0
answers
32
views
Doping induced overall bandgap narrowing vs. bandgap narrowing achieved by localized doping induced level
Doping is an efficient strategy to narrow the bandgap of wide-bandgap metal oxides, in order to harvest more light. Let's consider the mechanism by which doping reduces the bandgap of a metal oxide ...
- 167
5
votes
0
answers
265
views
How to plot the formation energy versus Fermi level? [closed]
I want to dope my material by substitution, and I'm using Quantum Espresso. In previous works I found that they calculate the formation energy then plot a diagrams as the picture bellow. Normally the ...
- 33.6k
3
votes
0
answers
113
views
What causes atoms to not interact in LAMMPS? [closed]
I am trying to set up a LAMMPS simulation for depositing graphene on a nickel substrate. I am using ReaxFF forcefield. However, the carbon atoms just pass through the nickel atoms. Can anyone help me ...
- 1,894
3
votes
2
answers
69
views
What happens to the position coordinates of the nearest neighbors in supercell studies?
Can anyone tell what happens to the position coordinates of the nearest neighbors when we choose to study supercell of the same material. That remains intact or any changes will be there?
For example ...
- 15.2k
3
votes
1
answer
114
views
Is it easier to obtain n-type TiO2 in reducing environment than in oxidizing environment?
In this paper "Role of Aluminum Doping in Anatase-to-Rutile Transformation from Thermodynamic View Point", the authors simulated different synthesis environment (either reducing or oxidizing)...
- 353
4
votes
0
answers
31
views
Understand the energy level of "oxygen hole" created by substitutional Al doping in TiO2 [closed]
By substituting a Ti atom in anatase $\text{TiO}_2$ lattice with a Al atom, an oxygen hole $\text{O}^-$ will be created considering a formal charge of +4 for Ti, -2 for O and +3 for Al .
In this paper ...
- 33.6k
6
votes
1
answer
932
views
How to perform carrier-doping in VASP
As my question indicated, I would like to perform carrier (electron-hole) doping. Could you please guide to the right method using VASP ?
- 808
9
votes
0
answers
296
views
Band structure has unusual lines in the valence band using Quantum ESPRESSO [closed]
Currently, I am working on ZnO doped with nickel and cobalt.
I performed the SCF, NCF, BANDS calculation and got the results, the calculation converges without any errors.
After that I used BANDS.X to ...
- 33.6k
3
votes
0
answers
102
views
Generate doped solid using LAMMPS? [closed]
Starting from a $\ce{BaTiO3}$ structure, I want to dope this with Strontium to obtain $\ce{Ba_{0.67}Sr_{0.33}TiO3}$. Is there a way to do this using LAMMPS?
I began a discussion about this in Chinese ...
- 15.2k
5
votes
2
answers
373
views
What is the meaning of these d states names?
I have read in the article at the reference below that :
the Mn substitution leads to localized states (impurity bands) within the band gap. The Mn 3d orbitals split into a single a$_1$ (d$_{z^2}$) ...
- 4,696
8
votes
2
answers
469
views
What is the maximum allowed doping concentration?
Let's consider an example of a 3x3x1 supercell of WS2 monolayer which has 9 W atoms. If we substitute two of them with 2 dopants, the concentration will be 2/9 ...
- 14.9k