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

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

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

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
Volume14
Issue number7
DOIs
Publication statusPublished - 2012 Feb 21

Fingerprint

MOS devices
Dipole moment
Charge density
semiconductor devices
metal oxide semiconductors
Electronic structure
Density functional theory
Film thickness
dipole moments
film thickness
density functional theory
electronic structure
Geometry
geometry

All Science Journal Classification (ASJC) codes

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

Cite this

Zhang, Ren Qin ; Kim, Chang Eun ; Delley, Bernard ; Stampfl, Catherine ; Soon, Aloysius. / A first-principles study of ultrathin nanofilms of MgO-supported TiN. In: Physical Chemistry Chemical Physics. 2012 ; Vol. 14, No. 7. pp. 2462-2467.
@article{8274cce9107a4fb0bf1fff94ef4a1779,
title = "A first-principles study of ultrathin nanofilms of MgO-supported TiN",
abstract = "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.",
author = "Zhang, {Ren Qin} and Kim, {Chang Eun} and Bernard Delley and Catherine Stampfl and Aloysius Soon",
year = "2012",
month = "2",
day = "21",
doi = "10.1039/c2cp23534j",
language = "English",
volume = "14",
pages = "2462--2467",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "7",

}

A first-principles study of ultrathin nanofilms of MgO-supported TiN. / Zhang, Ren Qin; Kim, Chang Eun; Delley, Bernard; Stampfl, Catherine; Soon, Aloysius.

In: Physical Chemistry Chemical Physics, Vol. 14, No. 7, 21.02.2012, p. 2462-2467.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A first-principles study of ultrathin nanofilms of MgO-supported TiN

AU - Zhang, Ren Qin

AU - Kim, Chang Eun

AU - Delley, Bernard

AU - Stampfl, Catherine

AU - Soon, Aloysius

PY - 2012/2/21

Y1 - 2012/2/21

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84863071834&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84863071834&partnerID=8YFLogxK

U2 - 10.1039/c2cp23534j

DO - 10.1039/c2cp23534j

M3 - Article

C2 - 22249386

AN - SCOPUS:84863071834

VL - 14

SP - 2462

EP - 2467

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 7

ER -