QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: artingchen on May 24, 2012, 13:50

Title: how to set the dopants
Post by: artingchen on May 24, 2012, 13:50

hi, every body,

I want to calculate the doped semiconductor. As we know, the donor or acceptor impurities are charged, such as the P atom is positive ion after substituting the Si atom. So, How can I set up the simulation model in which the impurity atom replace the host atom ? I used the P or B atom simply replace the Si atom, and got the band structure which indicates the doped Si bulk acts as N or P type semiconductor. But, the Mulliken popular of the P atom show that the p atom is negtive ion. How to undertand this issue ? Should I make the doped P atom positive during the calculation ?

Any suggestion is great appreciated !

 

Title: Re: how to set the dopants
Post by: Anders Blom on May 24, 2012, 14:48

Pls post input file and output of the Mullliken analysis.