[MatSQ Tip] Module Utilization Tip: How to generate defective structure - It's Over 9000!

[MatSQ Tip] Module Utilization Tip: How to generate defective structure

2020-07-22 11:02:00
Every atom in the ideal perfect crystal, modeled from a primitive cell, is arranged periodically with a certain regularity. However, unlike this, the real crystal can have an imperfection─the defect. This kind of defect impedes the crystallinity, but can endow specific properties to the material.

The defect can classify with the position. The case of the defect generated at a certain point inside the single crystal lattice, it called an intrinsic point defect. The substitution (doping), vacancy, interstitial defect are the kind of intrinsic point defects.[1],[2]



In this tip, we will check how to generate a defective structure with video.


1. Adjust the concentration of the defects

Before generating the defect, use 'CLONE' menu to make a supercell of the perfect crystal with considering the concentration of the defect.

For the detail, refer to the '3. To generate Supercell' section of [MatSQ Tip] Module Utilization Tip: A Simple Method to Convert Structures.



2. Substitutional Defect (Doping)

A crystal can be doped by substituting some atoms to different elements.

It can be done on the menu.

Set the target element will be substituted among the selected atoms. The 'All', the default, it will do substituting for every selected atom with not distinguish the elements.
Select the substituting element.
If the percent is specified, as much the set number of the atom will be replaced randomly from the selected atoms.

3. Vacancy Defect

Select the atoms will be deleted, and press the 'Delete' key on your keyboard to make the vacancy defect.

And also if you delete the randomly replaced doping defect, you can generate the random vacancy defect.

4. Interstitial Defect

The interstitial defect can be generated by adding a new atom to inside the lattice of the crystal.

Need more information?

 - Documentation

 - To find out the industrial application of the defected crystal

 - To find out the change to the electronic structure occurred by doping

[1] Spaeth, J. M., & Overhof, H. (2013). Point defects in semiconductors and insulators: determination of atomic and electronic structure from paramagnetic hyperfine interactions (Vol. 51). Springer Science & Business Media.
[2] Naidu, S. M. (2009). A text book of applied physics. Pearson Education India.

Materials Square
Sign up for free and get $10.
⚡ Go to Materials Square

Creative Commons Attribution-Nonprofit-ShareAlike 4.0
This post is licensed under a Creative Commons Attribution-Nonprofit-ShareAlike 4.0 International License.