Band gap engineering of MnO via ZnO alloying: A potential new visible-light photocatalyst

Dalal K. Kanan; Emily A. Carter

doi:10.1021/jp300590d

Band gap engineering of MnO via ZnO alloying: A potential new visible-light photocatalyst

Dalal K. Kanan, Emily A. Carter

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

122 Scopus citations

Abstract

Practical implementation of solar-powered water splitting and CO ₂ reduction to fuels requires the discovery of efficient and inexpensive photocatalytic (PC) materials. One possible materials design strategy aims to tune properties of relatively inexpensive transition metal oxide catalysts to increase sunlight absorption while preserving potential redox reactivity. Here we consider MnO for PC use by alloying it with ZnO in solid solutions. A combined density functional theory and GW scheme is used to study the band gap and band edge placements as a function of composition. We predict that alloying MnO with ZnO in varying amounts reduces MnO's band gap for more efficient light absorption while maintaining advantageous band edge placements. The 1:1 alloy of MnO and ZnO is identified as a new (2.6 eV band gap) visible-light-absorbing material with band edges suitably placed with respect to both water-oxidation and CO ₂-reduction reactions, making it a compelling candidate for solar PC chemistry.

Original language	English (US)
Pages (from-to)	9876-9887
Number of pages	12
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	18
DOIs	https://doi.org/10.1021/jp300590d
State	Published - May 10 2012

All Science Journal Classification (ASJC) codes

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

Access to Document

10.1021/jp300590d

Cite this

@article{8e844f70f9d64382bc6ed14132e3f375,

title = "Band gap engineering of MnO via ZnO alloying: A potential new visible-light photocatalyst",

abstract = "Practical implementation of solar-powered water splitting and CO 2 reduction to fuels requires the discovery of efficient and inexpensive photocatalytic (PC) materials. One possible materials design strategy aims to tune properties of relatively inexpensive transition metal oxide catalysts to increase sunlight absorption while preserving potential redox reactivity. Here we consider MnO for PC use by alloying it with ZnO in solid solutions. A combined density functional theory and GW scheme is used to study the band gap and band edge placements as a function of composition. We predict that alloying MnO with ZnO in varying amounts reduces MnO's band gap for more efficient light absorption while maintaining advantageous band edge placements. The 1:1 alloy of MnO and ZnO is identified as a new (2.6 eV band gap) visible-light-absorbing material with band edges suitably placed with respect to both water-oxidation and CO 2-reduction reactions, making it a compelling candidate for solar PC chemistry.",

author = "Kanan, {Dalal K.} and Carter, {Emily A.}",

year = "2012",

month = may,

day = "10",

doi = "10.1021/jp300590d",

language = "English (US)",

volume = "116",

pages = "9876--9887",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "18",

}

TY - JOUR

T1 - Band gap engineering of MnO via ZnO alloying

T2 - A potential new visible-light photocatalyst

AU - Kanan, Dalal K.

AU - Carter, Emily A.

PY - 2012/5/10

Y1 - 2012/5/10

N2 - Practical implementation of solar-powered water splitting and CO 2 reduction to fuels requires the discovery of efficient and inexpensive photocatalytic (PC) materials. One possible materials design strategy aims to tune properties of relatively inexpensive transition metal oxide catalysts to increase sunlight absorption while preserving potential redox reactivity. Here we consider MnO for PC use by alloying it with ZnO in solid solutions. A combined density functional theory and GW scheme is used to study the band gap and band edge placements as a function of composition. We predict that alloying MnO with ZnO in varying amounts reduces MnO's band gap for more efficient light absorption while maintaining advantageous band edge placements. The 1:1 alloy of MnO and ZnO is identified as a new (2.6 eV band gap) visible-light-absorbing material with band edges suitably placed with respect to both water-oxidation and CO 2-reduction reactions, making it a compelling candidate for solar PC chemistry.

AB - Practical implementation of solar-powered water splitting and CO 2 reduction to fuels requires the discovery of efficient and inexpensive photocatalytic (PC) materials. One possible materials design strategy aims to tune properties of relatively inexpensive transition metal oxide catalysts to increase sunlight absorption while preserving potential redox reactivity. Here we consider MnO for PC use by alloying it with ZnO in solid solutions. A combined density functional theory and GW scheme is used to study the band gap and band edge placements as a function of composition. We predict that alloying MnO with ZnO in varying amounts reduces MnO's band gap for more efficient light absorption while maintaining advantageous band edge placements. The 1:1 alloy of MnO and ZnO is identified as a new (2.6 eV band gap) visible-light-absorbing material with band edges suitably placed with respect to both water-oxidation and CO 2-reduction reactions, making it a compelling candidate for solar PC chemistry.

UR - http://www.scopus.com/inward/record.url?scp=84861033889&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84861033889&partnerID=8YFLogxK

U2 - 10.1021/jp300590d

DO - 10.1021/jp300590d

M3 - Article

AN - SCOPUS:84861033889

SN - 1932-7447

VL - 116

SP - 9876

EP - 9887

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 18

ER -

Band gap engineering of MnO via ZnO alloying: A potential new visible-light photocatalyst

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this