Interfacial properties in ultrathin MgO films on TiN(001) surfaces: Ab-initio calculations

Junjin Jeon, Byung Deok Yu, Aloysius Soon

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

By using ab-initio electronic structure calculations based on the density functional theory, we systematically investigated the interfacial properties of the MgO/TiN(001) system with increasing MgO film thickness from one to three monolayers (ML). Atomic geometries and adhesion characteristics of the MgO/TiN(001) systems in the range of 1- to 3-ML MgO are presented. O-Ti and Mg-N bonds were formed across the interfaces. Our calculated energetics indicate that the interfacial adhesion of the MgO films to the TiN substrates was stronger than that for the metal-oxide systems of MgO/Ag(001) and MgO/Fe(001). An analysis of the electronic properties of the MgO/TiN(001) systems was also performed. Upon the adsorption of the MgO overlayers, the work function of the TiN(001) surface was found to exhibit a significant decrease due to the large interface dipole formed at the interface of this system. Very interestingly, the obtained work functions of 1.89-1.96 eV for 1- to 3-ML MgO films on TiN(001) were lower than those for other metal-supported MgO films.

Original languageEnglish
Pages (from-to)289-294
Number of pages6
JournalJournal of the Korean Physical Society
Volume64
Issue number2
DOIs
Publication statusPublished - 2014 Feb 25

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adhesion
metal oxides
film thickness
dipoles
density functional theory
electronic structure
adsorption
geometry
electronics
metals

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

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abstract = "By using ab-initio electronic structure calculations based on the density functional theory, we systematically investigated the interfacial properties of the MgO/TiN(001) system with increasing MgO film thickness from one to three monolayers (ML). Atomic geometries and adhesion characteristics of the MgO/TiN(001) systems in the range of 1- to 3-ML MgO are presented. O-Ti and Mg-N bonds were formed across the interfaces. Our calculated energetics indicate that the interfacial adhesion of the MgO films to the TiN substrates was stronger than that for the metal-oxide systems of MgO/Ag(001) and MgO/Fe(001). An analysis of the electronic properties of the MgO/TiN(001) systems was also performed. Upon the adsorption of the MgO overlayers, the work function of the TiN(001) surface was found to exhibit a significant decrease due to the large interface dipole formed at the interface of this system. Very interestingly, the obtained work functions of 1.89-1.96 eV for 1- to 3-ML MgO films on TiN(001) were lower than those for other metal-supported MgO films.",
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Interfacial properties in ultrathin MgO films on TiN(001) surfaces : Ab-initio calculations. / Jeon, Junjin; Yu, Byung Deok; Soon, Aloysius.

In: Journal of the Korean Physical Society, Vol. 64, No. 2, 25.02.2014, p. 289-294.

Research output: Contribution to journalArticle

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