QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sonal AGRAWAL on August 9, 2020, 10:17

Title: Calculation of doping concentration
Post by: sonal AGRAWAL 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.

Title: Re: Calculation of doping concentration
Post by: Petr Khomyakov 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.

Title: Re: Calculation of doping concentration
Post by: sonal AGRAWAL on August 16, 2020, 11:07

Thanks for your reply

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?



Thanks in advance
sonal

Title: Re: Calculation of doping concentration
Post by: Petr Khomyakov 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. 

Title: Re: Calculation of doping concentration
Post by: sonal AGRAWAL on September 1, 2020, 20:21

Thanks sir
 This is very helpful for me