Structural and electronic properties of oxygen adsorption on TiN(001) surfaces: A first-principles study

Jinwoo Park; Junjin Jeon; Byung Deok Yu

doi:10.1016/j.cap.2025.05.002

Structural and electronic properties of oxygen adsorption on TiN(001) surfaces: A first-principles study

Jinwoo Park
, Junjin Jeon
, Byung Deok Yu

Department of Physics

University of Seoul

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Using first-principles electronic structure calculations, we investigated the adsorption of oxygen atoms on TiN(001) surfaces at various oxygen coverages. The average adsorption energy calculations reveal that the p(1×2) surface reconstruction featuring the fourfold coordination of titanium with two nitrogen and two oxygen atoms, previously suggested at an oxygen coverage of 0.50 monolayer, is energetically favorable under ultrahigh vacuum conditions. Utilizing ab-initio atomic thermodynamics, we also present a temperature-pressure phase diagram for surface stability under oxygen gas environmental conditions. The electronic properties of these surfaces are analyzed through projected electronic density of states and work function calculations. Furthermore, we provide simulated scanning tunneling microscopy images for each stable surface configuration to aid experimental observations.

Original language	English
Pages (from-to)	1-6
Number of pages	6
Journal	Current Applied Physics
Volume	76
DOIs	https://doi.org/10.1016/j.cap.2025.05.002
State	Published - Aug 2025

Keywords

First-principles calculations
Oxygen adsorption
Physical properties
Temperature-pressure phase diagram
TiN(001) surfaces

Access to Document

10.1016/j.cap.2025.05.002

Cite this

@article{5e1ecfde1b1042198a92c165e159a86a,

title = "Structural and electronic properties of oxygen adsorption on TiN(001) surfaces: A first-principles study",

abstract = "Using first-principles electronic structure calculations, we investigated the adsorption of oxygen atoms on TiN(001) surfaces at various oxygen coverages. The average adsorption energy calculations reveal that the p(1×2) surface reconstruction featuring the fourfold coordination of titanium with two nitrogen and two oxygen atoms, previously suggested at an oxygen coverage of 0.50 monolayer, is energetically favorable under ultrahigh vacuum conditions. Utilizing ab-initio atomic thermodynamics, we also present a temperature-pressure phase diagram for surface stability under oxygen gas environmental conditions. The electronic properties of these surfaces are analyzed through projected electronic density of states and work function calculations. Furthermore, we provide simulated scanning tunneling microscopy images for each stable surface configuration to aid experimental observations.",

keywords = "First-principles calculations, Oxygen adsorption, Physical properties, Temperature-pressure phase diagram, TiN(001) surfaces",

author = "Jinwoo Park and Junjin Jeon and Yu, \{Byung Deok\}",

note = "Publisher Copyright: {\textcopyright} 2025 Korean Physical Society",

year = "2025",

month = aug,

doi = "10.1016/j.cap.2025.05.002",

language = "English",

volume = "76",

pages = "1--6",

journal = "Current Applied Physics",

issn = "1567-1739",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Structural and electronic properties of oxygen adsorption on TiN(001) surfaces

T2 - A first-principles study

AU - Park, Jinwoo

AU - Jeon, Junjin

AU - Yu, Byung Deok

PY - 2025/8

Y1 - 2025/8

N2 - Using first-principles electronic structure calculations, we investigated the adsorption of oxygen atoms on TiN(001) surfaces at various oxygen coverages. The average adsorption energy calculations reveal that the p(1×2) surface reconstruction featuring the fourfold coordination of titanium with two nitrogen and two oxygen atoms, previously suggested at an oxygen coverage of 0.50 monolayer, is energetically favorable under ultrahigh vacuum conditions. Utilizing ab-initio atomic thermodynamics, we also present a temperature-pressure phase diagram for surface stability under oxygen gas environmental conditions. The electronic properties of these surfaces are analyzed through projected electronic density of states and work function calculations. Furthermore, we provide simulated scanning tunneling microscopy images for each stable surface configuration to aid experimental observations.

AB - Using first-principles electronic structure calculations, we investigated the adsorption of oxygen atoms on TiN(001) surfaces at various oxygen coverages. The average adsorption energy calculations reveal that the p(1×2) surface reconstruction featuring the fourfold coordination of titanium with two nitrogen and two oxygen atoms, previously suggested at an oxygen coverage of 0.50 monolayer, is energetically favorable under ultrahigh vacuum conditions. Utilizing ab-initio atomic thermodynamics, we also present a temperature-pressure phase diagram for surface stability under oxygen gas environmental conditions. The electronic properties of these surfaces are analyzed through projected electronic density of states and work function calculations. Furthermore, we provide simulated scanning tunneling microscopy images for each stable surface configuration to aid experimental observations.

KW - First-principles calculations

KW - Oxygen adsorption

KW - Physical properties

KW - Temperature-pressure phase diagram

KW - TiN(001) surfaces

UR - https://www.scopus.com/pages/publications/105004879461

U2 - 10.1016/j.cap.2025.05.002

DO - 10.1016/j.cap.2025.05.002

M3 - Article

AN - SCOPUS:105004879461

SN - 1567-1739

VL - 76

SP - 1

EP - 6

JO - Current Applied Physics

JF - Current Applied Physics

ER -

Structural and electronic properties of oxygen adsorption on TiN(001) surfaces: A first-principles study

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this