First-Principles Study of TiN/MgO Interfaces

• Kobayashi Kazuaki

  National Institute for Materials Science Materials for Thermal Energy Conversion Open Laboratory,NIMS Open Innovation Center (NOiC), Tsukuba innovation arena (TIA)

• Kobayashi Nobuhiko

  Materials for Thermal Energy Conversion Open Laboratory,NIMS Open Innovation Center (NOiC), Tsukuba innovation arena (TIA) Institute of Applied Physics, University of Tsukuba

• Hirose Kenji

  Materials for Thermal Energy Conversion Open Laboratory,NIMS Open Innovation Center (NOiC), Tsukuba innovation arena (TIA) Smart Energy Research Laboratories, NEC Corporation

抄録

TiN(001)/MgO(001) interfaces have been investigated by using the total energy pseudopotential method. Their relaxed interface structures and electronic properties (charge densities, electronic band structures, density of states,etc.) were obtained. All the calculated electronic states of the TiN/MgO interfaces correspond to metallicity. Upon full structural relaxation of these interfaces, the cation (Ti) and anion (N) atoms on the interface layer are rumpled. This trend of atomic displacements at the interface layer is similar to that observed in the rumpled surface layer of transition metal carbides (TMCs) and nitrides (TMNs). We calculated the energies of two bonding configurations at the TiN/MgO interface. One is a cation-anion (Ti–O and Mg–N) bonding configuration across the interface. The other is a cation-cation (Ti–Mg) and anion-anion (N–O) bonding configuration across the interface. The former is energetically more stable than the latter by 2.31 eV. We investigated the TiN/MgO interface with a oxygen vacancy (O vacancy) for both of the abovementioned two bonding configurations. The formation energies of the O vacancy for the TiN/MgO(IV) and TiN/MgO(X) bonding cases are 6.90 eV and 6.79 eV, respectively. These values are positive and large. This indicates that the TiN/MgO interface with the O vacancy is energetically unfavorable. [DOI: 10.1380/ejssnt.2014.230]

収録刊行物

• e-Journal of Surface Science and Nanotechnology

  e-Journal of Surface Science and Nanotechnology 12 (0), 230-237, 2014

  公益社団法人 日本表面真空学会

キーワード

• TiN
• MgO
• Electronic band structure
• Interface
• First-principles

詳細情報

• CRID: 1390282680163459840
• NII論文ID: 130004438884
• DOI: 10.1380/ejssnt.2014.230
• ISSN: 13480391
• Web Site: https://www.jstage.jst.go.jp/article/ejssnt/12/0/12_230/_pdf
• 本文言語コード: en
• データソース種別:
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  • Crossref
  • CiNii Articles
  • KAKEN
• 抄録ライセンスフラグ: 使用不可