Self-consistent crystal orbital study on polyphosphorus and polynitrogen chains

SCF-CNDO/2-CO method is used to study the Land structures and electronic pr operties of one-dimensional polyphosphorus and polynitrogen chains (includi ng; the corresponding protonated chains), The polyphosphorus chains are exp ected to be semiconductors, but insulators for the polynitrogen chains, Thi s prospect can not be changed by means of protonation for the corresponding chains. Since the lowest unoccupied bandwidth (LUBW) is much wider than th e highest occupied bandwidth (HOBW) for the polyphosphorus chain, the mobil ity of electrons in LU band is much higher than that of holes in HO band, T he conduction of the polyphosphorus chain should mainly depend on the condu cting electrons in LU band. From a view of semiconductor materials, the pol yphosphorus chain is favorable to form n-type semiconductor with doping of donators.