Li-doped Cr2MnO4

A new p-type transparent conducting oxide by computational materials design

Haowei Peng, Andriy Zakutayev, Stephan Lany, Tula R. Paudel, Mayeul D'Avezac, Paul F. Ndione, John D. Perkins, David S. Ginley, Arpun R. Nagaraja, Nicola H. Perry, Thomas O Mason, Alex Zunger

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

To accelerate the design and discovery of novel functional materials, here, p-type transparent conducting oxides, an inverse design approach is formulated, integrating three steps: i) articulating the target properties and selecting an initial pool of candidates based on "design principles", ii) screening this initial pool by calculating the "selection metrics" for each member, and iii) laboratory realization and more-detailed theoretical validation of the remaining "best-of-class" materials. Following a design principle that suggests using d55 cations for good p-type conductivity in oxides, the Inverse Design approach is applied to the class of ternary Mn(II) oxides, which are usually considered to be insulating materials. As a result, Cr2MnO4 is identified as an oxide closely following "selection metrics" of thermodynamic stability, wide-gap, p-type dopability, and band-conduction mechanism for holes (no hole self-trapping). Lacking an intrinsic hole-producing acceptor defect, Li is further identified as a suitable dopant. Bulk synthesis of Li-doped Cr 2MnO4 exhibits at least five orders of magnitude enhancement of the hole conductivity compared to undoped samples. This novel approach of stating functionality first, then theoretically searching for candidates that merits synthesis and characterization, promises to replace the more traditional non-systematic approach for the discovery of advanced functional materials.

Original languageEnglish
Pages (from-to)5267-5276
Number of pages10
JournalAdvanced Functional Materials
Volume23
Issue number42
DOIs
Publication statusPublished - Nov 13 2013

Fingerprint

Oxides
conduction
oxides
Functional materials
conductivity
Insulating materials
synthesis
Conduction bands
insulation
Cations
Screening
conduction bands
Thermodynamic stability
screening
Positive ions
trapping
Doping (additives)
cations
thermodynamics
Defects

Keywords

  • CrMnO
  • inverse design
  • MnSnO
  • ternary oxides
  • transparent conducting oxides

ASJC Scopus subject areas

  • Biomaterials
  • Electrochemistry
  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Peng, H., Zakutayev, A., Lany, S., Paudel, T. R., D'Avezac, M., Ndione, P. F., ... Zunger, A. (2013). Li-doped Cr2MnO4: A new p-type transparent conducting oxide by computational materials design. Advanced Functional Materials, 23(42), 5267-5276. https://doi.org/10.1002/adfm.201300807

Li-doped Cr2MnO4 : A new p-type transparent conducting oxide by computational materials design. / Peng, Haowei; Zakutayev, Andriy; Lany, Stephan; Paudel, Tula R.; D'Avezac, Mayeul; Ndione, Paul F.; Perkins, John D.; Ginley, David S.; Nagaraja, Arpun R.; Perry, Nicola H.; Mason, Thomas O; Zunger, Alex.

In: Advanced Functional Materials, Vol. 23, No. 42, 13.11.2013, p. 5267-5276.

Research output: Contribution to journalArticle

Peng, H, Zakutayev, A, Lany, S, Paudel, TR, D'Avezac, M, Ndione, PF, Perkins, JD, Ginley, DS, Nagaraja, AR, Perry, NH, Mason, TO & Zunger, A 2013, 'Li-doped Cr2MnO4: A new p-type transparent conducting oxide by computational materials design', Advanced Functional Materials, vol. 23, no. 42, pp. 5267-5276. https://doi.org/10.1002/adfm.201300807
Peng, Haowei ; Zakutayev, Andriy ; Lany, Stephan ; Paudel, Tula R. ; D'Avezac, Mayeul ; Ndione, Paul F. ; Perkins, John D. ; Ginley, David S. ; Nagaraja, Arpun R. ; Perry, Nicola H. ; Mason, Thomas O ; Zunger, Alex. / Li-doped Cr2MnO4 : A new p-type transparent conducting oxide by computational materials design. In: Advanced Functional Materials. 2013 ; Vol. 23, No. 42. pp. 5267-5276.
@article{3c3bf28ecb7943b6a5abfa24555eca19,
title = "Li-doped Cr2MnO4: A new p-type transparent conducting oxide by computational materials design",
abstract = "To accelerate the design and discovery of novel functional materials, here, p-type transparent conducting oxides, an inverse design approach is formulated, integrating three steps: i) articulating the target properties and selecting an initial pool of candidates based on {"}design principles{"}, ii) screening this initial pool by calculating the {"}selection metrics{"} for each member, and iii) laboratory realization and more-detailed theoretical validation of the remaining {"}best-of-class{"} materials. Following a design principle that suggests using d55 cations for good p-type conductivity in oxides, the Inverse Design approach is applied to the class of ternary Mn(II) oxides, which are usually considered to be insulating materials. As a result, Cr2MnO4 is identified as an oxide closely following {"}selection metrics{"} of thermodynamic stability, wide-gap, p-type dopability, and band-conduction mechanism for holes (no hole self-trapping). Lacking an intrinsic hole-producing acceptor defect, Li is further identified as a suitable dopant. Bulk synthesis of Li-doped Cr 2MnO4 exhibits at least five orders of magnitude enhancement of the hole conductivity compared to undoped samples. This novel approach of stating functionality first, then theoretically searching for candidates that merits synthesis and characterization, promises to replace the more traditional non-systematic approach for the discovery of advanced functional materials.",
keywords = "CrMnO, inverse design, MnSnO, ternary oxides, transparent conducting oxides",
author = "Haowei Peng and Andriy Zakutayev and Stephan Lany and Paudel, {Tula R.} and Mayeul D'Avezac and Ndione, {Paul F.} and Perkins, {John D.} and Ginley, {David S.} and Nagaraja, {Arpun R.} and Perry, {Nicola H.} and Mason, {Thomas O} and Alex Zunger",
year = "2013",
month = "11",
day = "13",
doi = "10.1002/adfm.201300807",
language = "English",
volume = "23",
pages = "5267--5276",
journal = "Advanced Functional Materials",
issn = "1616-301X",
publisher = "Wiley-VCH Verlag",
number = "42",

}

TY - JOUR

T1 - Li-doped Cr2MnO4

T2 - A new p-type transparent conducting oxide by computational materials design

AU - Peng, Haowei

AU - Zakutayev, Andriy

AU - Lany, Stephan

AU - Paudel, Tula R.

AU - D'Avezac, Mayeul

AU - Ndione, Paul F.

AU - Perkins, John D.

AU - Ginley, David S.

AU - Nagaraja, Arpun R.

AU - Perry, Nicola H.

AU - Mason, Thomas O

AU - Zunger, Alex

PY - 2013/11/13

Y1 - 2013/11/13

N2 - To accelerate the design and discovery of novel functional materials, here, p-type transparent conducting oxides, an inverse design approach is formulated, integrating three steps: i) articulating the target properties and selecting an initial pool of candidates based on "design principles", ii) screening this initial pool by calculating the "selection metrics" for each member, and iii) laboratory realization and more-detailed theoretical validation of the remaining "best-of-class" materials. Following a design principle that suggests using d55 cations for good p-type conductivity in oxides, the Inverse Design approach is applied to the class of ternary Mn(II) oxides, which are usually considered to be insulating materials. As a result, Cr2MnO4 is identified as an oxide closely following "selection metrics" of thermodynamic stability, wide-gap, p-type dopability, and band-conduction mechanism for holes (no hole self-trapping). Lacking an intrinsic hole-producing acceptor defect, Li is further identified as a suitable dopant. Bulk synthesis of Li-doped Cr 2MnO4 exhibits at least five orders of magnitude enhancement of the hole conductivity compared to undoped samples. This novel approach of stating functionality first, then theoretically searching for candidates that merits synthesis and characterization, promises to replace the more traditional non-systematic approach for the discovery of advanced functional materials.

AB - To accelerate the design and discovery of novel functional materials, here, p-type transparent conducting oxides, an inverse design approach is formulated, integrating three steps: i) articulating the target properties and selecting an initial pool of candidates based on "design principles", ii) screening this initial pool by calculating the "selection metrics" for each member, and iii) laboratory realization and more-detailed theoretical validation of the remaining "best-of-class" materials. Following a design principle that suggests using d55 cations for good p-type conductivity in oxides, the Inverse Design approach is applied to the class of ternary Mn(II) oxides, which are usually considered to be insulating materials. As a result, Cr2MnO4 is identified as an oxide closely following "selection metrics" of thermodynamic stability, wide-gap, p-type dopability, and band-conduction mechanism for holes (no hole self-trapping). Lacking an intrinsic hole-producing acceptor defect, Li is further identified as a suitable dopant. Bulk synthesis of Li-doped Cr 2MnO4 exhibits at least five orders of magnitude enhancement of the hole conductivity compared to undoped samples. This novel approach of stating functionality first, then theoretically searching for candidates that merits synthesis and characterization, promises to replace the more traditional non-systematic approach for the discovery of advanced functional materials.

KW - CrMnO

KW - inverse design

KW - MnSnO

KW - ternary oxides

KW - transparent conducting oxides

UR - http://www.scopus.com/inward/record.url?scp=84887820512&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84887820512&partnerID=8YFLogxK

U2 - 10.1002/adfm.201300807

DO - 10.1002/adfm.201300807

M3 - Article

VL - 23

SP - 5267

EP - 5276

JO - Advanced Functional Materials

JF - Advanced Functional Materials

SN - 1616-301X

IS - 42

ER -