The structure and electronic properties of Zr and Hf nitrides and oxynitrides

D. I. Bazhanov; A. A. Safonov; A. A. Bagatur'yants; A. A. Korkin

doi:10.1117/12.558760

28 May 2004 The structure and electronic properties of Zr and Hf nitrides and oxynitrides

D. I. Bazhanov, A. A. Safonov, A. A. Bagatur'yants, A. A. Korkin

Proceedings Volume 5401, Micro- and Nanoelectronics 2003; (2004) https://doi.org/10.1117/12.558760
Event: Micro- and Nanoelectronics 2003, 2003, Zvenigorod, Russian Federation

Abstract

The atomic structure, stability and electronic properties of various phases of zirconium and hafnium nitrides in both metallic MN and insulator M₃N₄ forms, and oxynitrides M₂N₂O (M = Zr, Hf) were studied using first-principles plane-wave DFT calculations. The orthorhombic Pnam structure of M₃N₄, which was experimentally observed for zirconium nitride, was found to be the most stable with regard to the rock-salt-type structure often offered for such compounds. The total energy calculations showed that the nitridation of zirconium and hafnium oxides is thermodynamically unfavorable, and the formation of nitrogen vacancies in M₃N₄ converts it into the metallic MN phase. Calculations of the electronic density of states showed that the rock-salt type structure of zirconium and hafnium nitrides leads to their metallic properties in both the MN and M₃N₄ phases, while the orthorhombic structure of the M₃N₄ phase reveals its insulating nature in agreement with the experimental observations. Calculations of the electronic structure of zirconium and hafnium oxynitrides with the cubic Bixbyite-type crystal structure found in a recent experimental study demonstrate that both Zr₂N₂O and Hf₂N₂O are insulators with large energy band gaps.

Citation Download Citation

D. I. Bazhanov, A. A. Safonov, A. A. Bagatur'yants, and A. A. Korkin "The structure and electronic properties of Zr and Hf nitrides and oxynitrides", Proc. SPIE 5401, Micro- and Nanoelectronics 2003, (28 May 2004); https://doi.org/10.1117/12.558760

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