Calculations of acceptor ionization energies in GaN - art. no. 125212

The k.p Hamiltonian and a model potential are used to deduce the acceptor i onization energies in GaN from a systematic study of the chemical trend in GaAs, GaP, and InP. The accepters studied include Be, ME, Ca. Zn, and Cd on the cation sites and C, Si, and Ge on the anion sites. Our calculated acce ptor ionization energies are estimated to be accurate to better than 10% ac ross the board. The ionization energies of C and Be (152 and 187 meV, respe ctively) in wurtzite GaN an found to be lower than that of Mg (224 meV). Th e C was found to behave like the hydrogenic acceptor in all systems and it has the smallest ionization energy among all the accepters studied.