Questions tagged [doping]

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

Filter by
Sorted by
Tagged with
5 votes
1 answer

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 ...
2 votes
0 answers

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 ...
5 votes
0 answers

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 ...
3 votes
0 answers

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 ...
3 votes
2 answers

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 ...
3 votes
1 answer

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)...
4 votes
0 answers

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 ...
6 votes
1 answer

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 ?
9 votes
0 answers

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 ...
3 votes
0 answers

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 ...
5 votes
2 answers

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$_{z^2}$) ...
8 votes
2 answers

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 ...