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 !
