Rutile band-gap states induced by doping with manganese in various oxidation states

Mazharul M. Islam; Thomas Bredow

doi:10.1021/acs.jpcc.5b00023

Rutile band-gap states induced by doping with manganese in various oxidation states

Mazharul M. Islam
, Thomas Bredow

Department of Chemistry

Mulliken Center for Theoretical Chemistry
Rheinische Friedrich-Wilhelms-Universität Bonn

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

20 Citations (SciVal)

Abstract

The effect of manganese doping on the electronic structure of titania in the rutile modification is investigated theoretically. The relative stability of the chemically accessible Mn oxidation states +I to +VII for Mn_Ti defects is calculated in dependence of the spin state. For all Mn_Ti oxidation states except +IV, additional lattice defects such as O and Ti vacancies were introduced to obtain charge neutrality. According to the calculated formation energies, Mn⁴⁺ is the most stable oxidation state for Mn_Ti substitution in comparison with Mn³⁺ and Mn²⁺ doping. Depending on the Mn oxidation state, occupied and unoccupied states are created in the titania band gap.

Original language	English
Pages (from-to)	5534-5541
Number of pages	8
Journal	The Journal of Physical Chemistry C
Volume	119
Issue number	10
Early online date	4 Mar 2015
DOIs	https://doi.org/10.1021/acs.jpcc.5b00023
Publication status	Published - 12 Mar 2015

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials
Surfaces, Coatings and Films
General Energy

Access to Document

10.1021/acs.jpcc.5b00023

Cite this

@article{97fd71e7e5b343abaa190b69f465b210,

title = "Rutile band-gap states induced by doping with manganese in various oxidation states",

abstract = "The effect of manganese doping on the electronic structure of titania in the rutile modification is investigated theoretically. The relative stability of the chemically accessible Mn oxidation states +I to +VII for MnTi defects is calculated in dependence of the spin state. For all MnTi oxidation states except +IV, additional lattice defects such as O and Ti vacancies were introduced to obtain charge neutrality. According to the calculated formation energies, Mn4+ is the most stable oxidation state for MnTi substitution in comparison with Mn3+ and Mn2+ doping. Depending on the Mn oxidation state, occupied and unoccupied states are created in the titania band gap.",

author = "Islam, \{Mazharul M.\} and Thomas Bredow",

year = "2015",

month = mar,

day = "12",

doi = "10.1021/acs.jpcc.5b00023",

language = "English",

volume = "119",

pages = "5534--5541",

journal = "The Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "10",

}

TY - JOUR

T1 - Rutile band-gap states induced by doping with manganese in various oxidation states

AU - Islam, Mazharul M.

AU - Bredow, Thomas

PY - 2015/3/12

Y1 - 2015/3/12

N2 - The effect of manganese doping on the electronic structure of titania in the rutile modification is investigated theoretically. The relative stability of the chemically accessible Mn oxidation states +I to +VII for MnTi defects is calculated in dependence of the spin state. For all MnTi oxidation states except +IV, additional lattice defects such as O and Ti vacancies were introduced to obtain charge neutrality. According to the calculated formation energies, Mn4+ is the most stable oxidation state for MnTi substitution in comparison with Mn3+ and Mn2+ doping. Depending on the Mn oxidation state, occupied and unoccupied states are created in the titania band gap.

AB - The effect of manganese doping on the electronic structure of titania in the rutile modification is investigated theoretically. The relative stability of the chemically accessible Mn oxidation states +I to +VII for MnTi defects is calculated in dependence of the spin state. For all MnTi oxidation states except +IV, additional lattice defects such as O and Ti vacancies were introduced to obtain charge neutrality. According to the calculated formation energies, Mn4+ is the most stable oxidation state for MnTi substitution in comparison with Mn3+ and Mn2+ doping. Depending on the Mn oxidation state, occupied and unoccupied states are created in the titania band gap.

UR - https://www.scopus.com/pages/publications/84924559914

U2 - 10.1021/acs.jpcc.5b00023

DO - 10.1021/acs.jpcc.5b00023

M3 - Article

AN - SCOPUS:84924559914

SN - 1932-7447

VL - 119

SP - 5534

EP - 5541

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 10

ER -

Rutile band-gap states induced by doping with manganese in various oxidation states

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this