A first-principles study of ultrathin nanofilms of MgO-supported TiN

Ren Qin Zhang, Chang Eun Kim, Bernard Delley, Catherine Stampfl, Aloysius Soon

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13 Citations (Scopus)


As a first step towards a microscopic understanding of supported ultrathin nanofilms of TiN, we present state-of-the-art density-functional theory (DFT) calculations to investigate the interfacial properties of the TiN/MgO system as a function of film thickness. Optimized atomic geometries, energetics, and analysis of the electronic structure of the TiN/MgO systems are reported. In particular, we find that the work function of 1 ML of TiN(100) on MgO(100) exhibits a significant decrease, rationalized by the large surface dipole moment formation due to the changes in charge densities at the interface of this system. This decrease in the work function of TiN/MgO systems (as compared to pristine MgO(100) surface) could well benefit their application in metal-oxide-semiconductor devices as an ideal gate-stack material.

Original languageEnglish
Pages (from-to)2462-2467
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number7
Publication statusPublished - 2012 Feb 21

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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