Passivation for surface calculations.

In summary, the speaker is seeking advice on how to passivate the surface of materials in order to remove metallic surface states and reduce computation time. They are looking for a reference that provides examples and guidance on how to choose the appropriate atoms or molecules for passivation. The speaker clarifies that passivation involves bonding unpaired electrons at the surface with other atoms to create a band gap.
  • #1
dipole
555
151
Hello, I am doing some calculations of the band structures of the surfaces of several materials. I would like to perform passivisation on these surfaces so as to remove any metallic surface states. Unfortunately, I was never great at chemistry and so it's not obvious to me how to choose what atoms or molecules to use to passivate the surface (ideally as few as possible to reduce computation time).

I've been looking for a reference that talks about how one might do so, ideally with some examples that are not just the simplest possible case. Anyone know of a good reference?

To be clear, when I say passivate here what I mean is that I want to pair any unpaired electrons at the surface that result from "cutting" the bulk to form the surface by bonding them with another atom in such a way that there is a band gap at the surface.

Thanks.
 
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  • #2
hydrogen
 

FAQ: Passivation for surface calculations.

1. What is passivation in surface calculations?

Passivation in surface calculations refers to the process of introducing a layer of atoms or molecules on the surface of a material to prevent it from reacting with its environment. This is important in scientific calculations to accurately model the behavior of materials under different conditions.

2. Why is passivation important in surface calculations?

Passivation is important in surface calculations because it helps to simulate real-world conditions and prevent any unwanted reactions that may affect the accuracy of the results. It also allows for a more detailed analysis of surface properties and interactions with other materials.

3. What are the different methods of passivation in surface calculations?

There are several methods of passivation in surface calculations, including the use of inert gas environments, chemical treatments, and surface coatings. Each method has its own advantages and is chosen based on the specific requirements of the experiment or simulation being conducted.

4. How does passivation affect the surface properties of a material?

Passivation can greatly affect the surface properties of a material by altering its reactivity and surface energy. In some cases, passivation may also change the surface morphology or topography, which can impact the material's interactions with other substances and its overall behavior in different environments.

5. Are there any limitations to passivation in surface calculations?

While passivation is a useful technique in surface calculations, it has some limitations. For example, passivation layers may not be stable under extreme conditions or may not accurately simulate certain reactions or interactions. It is important for scientists to carefully consider and validate their passivation methods to ensure the accuracy and reliability of their calculations.

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