Study on n-type doping with phosphorous in diamond by means of density functional theory

To investigate the n-type doping with phosphorous (P) in diamond, the electronic structure of a series of diamond clusters has been calculated by means of density functional theory method. From the results, we have found some of interesting properties of P doping. Firstly, the n-type doping behavior with P in diamond is very similar to that in silicon. Secondly, the donor level induced by P is shallower for the larger cluster than for the smaller cluster. Lastly, the phosphorous-dangling-bond complex is one of the factors defining the donor level position if dangling bonds (DBs) exist in samples. These findings may well explain some of experimental data of n-type materials doped with P.