Questions tagged [doping]

Questions related to calculations involving doping or dopants or materials with dopants in them.

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9 votes
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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 ...
ismail benaicha's user avatar
8 votes
2 answers
476 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 ...
Chi Kou's user avatar
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6 votes
1 answer
1k 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 ?
Chi Kou's user avatar
  • 5,713
5 votes
2 answers
379 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$_{z^2}$) ...
Chi Kou's user avatar
  • 5,713
5 votes
1 answer
116 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 ...
Everson Gomes's user avatar
5 votes
0 answers
339 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 ...
Camilla's user avatar
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4 votes
1 answer
326 views

Charged defects in siesta

I want to calculate defect formation energy for a substitutionally doped system (bulk) in a charged state. Is it possible to do such calculation using SIESTA code? If yes, what changes do I make in my ...
sushil's user avatar
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4 votes
0 answers
32 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 ...
meTchaikovsky's user avatar
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 ...
Alpha_Roy's user avatar
  • 123
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)...
meTchaikovsky's user avatar
3 votes
0 answers
127 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 ...
Anish's user avatar
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3 votes
0 answers
110 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 ...
Long zhou's user avatar
2 votes
0 answers
33 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 ...
meTchaikovsky's user avatar