Band gap and oxygen vacancy diffusion of anatase (101) surface : the effect of strain

Yayun ZHANG; Feng HAO; Chao LIU; Xi CHEN

doi:10.1007/s00214-016-1916-7

Band gap and oxygen vacancy diffusion of anatase (101) surface : the effect of strain

Yayun ZHANG, Feng HAO, Chao LIU^*, Xi CHEN^*

^*Corresponding author for this work

Research output: Journal Publications › Journal Article (refereed) › peer-review

7 Citations (Scopus)

Abstract

The effects of strain on the band gap and oxygen vacancy diffusion are investigated for the anatase (101) surface through density functional theory calculations. The results show that biaxial strain can effectively shift the band edge of the surface; for example, tensile strain gently reduces the band gap. With respect to the subsurface-to-surface diffusion of oxygen vacancy, energy barrier has a significant dependence on strain. As strain increases, it facilitates O-vacancy diffusion at the clean surface but hinders this migration for the reduced surface in the presence of water. Analysis based on the water adsorption energy indicates that the interplay between O-vacancy and water is weakened with increasing strain. © 2016, Springer-Verlag Berlin Heidelberg.

Original language	English
Article number	171
Journal	Theoretical Chemistry Accounts
Volume	135
Issue number	7
DOIs	https://doi.org/10.1007/s00214-016-1916-7
Publication status	Published - 30 Jun 2016
Externally published	Yes

Keywords

Anatase surface
Band gap
Oxygen vacancy diffusion
Strain
Water

Access to Document

10.1007/s00214-016-1916-7

Cite this

@article{99fe6285c05e40a09c04f52a42de8a28,

title = "Band gap and oxygen vacancy diffusion of anatase (101) surface : the effect of strain",

abstract = "The effects of strain on the band gap and oxygen vacancy diffusion are investigated for the anatase (101) surface through density functional theory calculations. The results show that biaxial strain can effectively shift the band edge of the surface; for example, tensile strain gently reduces the band gap. With respect to the subsurface-to-surface diffusion of oxygen vacancy, energy barrier has a significant dependence on strain. As strain increases, it facilitates O-vacancy diffusion at the clean surface but hinders this migration for the reduced surface in the presence of water. Analysis based on the water adsorption energy indicates that the interplay between O-vacancy and water is weakened with increasing strain. {\textcopyright} 2016, Springer-Verlag Berlin Heidelberg.",

keywords = "Anatase surface, Band gap, Oxygen vacancy diffusion, Strain, Water",

author = "Yayun ZHANG and Feng HAO and Chao LIU and Xi CHEN",

year = "2016",

month = jun,

day = "30",

doi = "10.1007/s00214-016-1916-7",

language = "English",

volume = "135",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer New York",

number = "7",

}

TY - JOUR

T1 - Band gap and oxygen vacancy diffusion of anatase (101) surface : the effect of strain

AU - ZHANG, Yayun

AU - HAO, Feng

AU - LIU, Chao

AU - CHEN, Xi

PY - 2016/6/30

Y1 - 2016/6/30

N2 - The effects of strain on the band gap and oxygen vacancy diffusion are investigated for the anatase (101) surface through density functional theory calculations. The results show that biaxial strain can effectively shift the band edge of the surface; for example, tensile strain gently reduces the band gap. With respect to the subsurface-to-surface diffusion of oxygen vacancy, energy barrier has a significant dependence on strain. As strain increases, it facilitates O-vacancy diffusion at the clean surface but hinders this migration for the reduced surface in the presence of water. Analysis based on the water adsorption energy indicates that the interplay between O-vacancy and water is weakened with increasing strain. © 2016, Springer-Verlag Berlin Heidelberg.

AB - The effects of strain on the band gap and oxygen vacancy diffusion are investigated for the anatase (101) surface through density functional theory calculations. The results show that biaxial strain can effectively shift the band edge of the surface; for example, tensile strain gently reduces the band gap. With respect to the subsurface-to-surface diffusion of oxygen vacancy, energy barrier has a significant dependence on strain. As strain increases, it facilitates O-vacancy diffusion at the clean surface but hinders this migration for the reduced surface in the presence of water. Analysis based on the water adsorption energy indicates that the interplay between O-vacancy and water is weakened with increasing strain. © 2016, Springer-Verlag Berlin Heidelberg.

KW - Anatase surface

KW - Band gap

KW - Oxygen vacancy diffusion

KW - Strain

KW - Water

UR - http://www.scopus.com/inward/record.url?scp=84977667877&partnerID=8YFLogxK

U2 - 10.1007/s00214-016-1916-7

DO - 10.1007/s00214-016-1916-7

M3 - Journal Article (refereed)

SN - 1432-881X

VL - 135

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 7

M1 - 171

ER -

Band gap and oxygen vacancy diffusion of anatase (101) surface : the effect of strain

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this