The Effect of Composition on the Properties of Semiconducting Transition Metal Nitrides

Abstract

AbstractUsing the full potential linearized augmented plane wave (FP-LAPW) method, we investigate the bulk structural and electronic properties in the scandium-, yttrium-, and copper-nitrides over a wide range of nitrogen concentrations. The N atom was gradually incorporated into metal matrix with and without metal vacancies. The ground state properties like densities of states (DOS) and formation energies are determined for each calculated alloy. We have found that the semi-conducting state in copper nitride have a tinny compositional margin. Any deviation of the ideal stoichiometry will produce a metallic character. What is more, the stabilities of the conductive phases are very close to the stability of the semi conducting phase, with a little margin favorable to the conducting phases. The calculations of scandium- and yttrium nitrides show, that for very low nitrogen incorporations, the hexagonal and fcc phases may coexist. However, for high nitrogen concentration the cubic phases are favored. For non-stoichiometric nitrogen content, the materials behave as metal, whereas at stoichiometric composition the DOS becomes zero at Fermi level (EF), confirming in this way the semiconductor character of these nitrides.