### Author Topic: Calculation of doping concentration  (Read 1080 times)

0 Members and 1 Guest are viewing this topic.

#### sonal AGRAWAL

• Regular ATK user
• Posts: 28
• Country:
• Reputation: 0
##### Calculation of doping concentration
« on: August 9, 2020, 10:17 »
Dear sir,
When we doped the nanoribbons then in the calculation of doping concentration we should take hydrogen atom into account or not?? Is the hydrogen atoms are only for avoiding the dangling bond or we should considered the concentration of hydrogen atoms while calculating the concentration.

#### Petr Khomyakov

• QuantumATK Staff
• Supreme ATK Wizard
• Posts: 1290
• Country:
• Reputation: 25
##### Re: Calculation of doping concentration
« Reply #1 on: August 10, 2020, 13:58 »
In principle, it is up to you. I would probably avoid doping hydrogen atoms used for passivation of nanoribbon edges, as it looks a bit artificial.

#### sonal AGRAWAL

• Regular ATK user
• Posts: 28
• Country:
• Reputation: 0
##### Re: Calculation of doping concentration
« Reply #2 on: August 16, 2020, 11:07 »

Sir, I have not doped the hydrogen atom. I have introduced doping in the middle of  the nanoribbon by replacing carbon atoms. Then I am calculating  doping concentration of dopant atoms. In this case, we should take hydrogen concentration into account or not?

sonal

#### Petr Khomyakov

• QuantumATK Staff
• Supreme ATK Wizard
• Posts: 1290
• Country:
• Reputation: 25
##### Re: Calculation of doping concentration
« Reply #3 on: August 18, 2020, 10:25 »
I am not sure I fully understood your question. One may give doping concentration in charge per carbon atom. In this definition, there is no ambiguity. If one wants charge per area, then just compute the total charge in a 2D unit cell and divide by its area.

#### sonal AGRAWAL

• Regular ATK user
• Posts: 28
• Country:
• Reputation: 0
##### Re: Calculation of doping concentration
« Reply #4 on: September 1, 2020, 20:21 »
Thanks sir
This is very helpful for me