Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys

Y. Z. Zhu, G. D. Chen, Honggang Ye, Aron Walsh, C. Y. Moon, Su Huai Wei

Research output: Contribution to journalArticle

148 Citations (Scopus)

Abstract

The electronic structure and phase stability of MgO, ZnO, CdO, and related alloys in the rocksalt (B1), zincblende (B3), and wurtzite (B4) crystal structures were examined within first-principles band structure theory; the thermodynamically stable phases are reproduced for each material. The band alignment and band-gap deformation potentials were analyzed, showing an increase in the valence band maximum from Mg to Zn to Cd. Ternary alloy formation was explored through application of the special quasirandom structure method. The B1 structure is stable over all (Mg,Cd)O compositions, as expected from the preferences of the binary oxides. The (Mg,Zn)O alloy undergoes a tetrahedral to octahedral transition above 34% Mg content, in agreement with experiment. For (Zn,Cd)O, a transition is predicted above 62% Cd content. These results imply that band-gap manipulation of ZnO from alloying with Mg (Cd) will be limited to 4.0 eV (1.6 eV), while preserving the tetrahedral coordination of the host.

Original languageEnglish
Article number245209
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number24
DOIs
Publication statusPublished - 2008 Jun 20

Fingerprint

Ternary alloys
Phase stability
ternary alloys
Electronic structure
Energy gap
electronic structure
Valence bands
Alloying
Band structure
Oxides
Crystal structure
Chemical analysis
zincblende
wurtzite
Experiments
preserving
alloying
manipulators
alignment
valence

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

@article{cbd6150601bd4e6ba77ebdaeae2fc362,
title = "Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys",
abstract = "The electronic structure and phase stability of MgO, ZnO, CdO, and related alloys in the rocksalt (B1), zincblende (B3), and wurtzite (B4) crystal structures were examined within first-principles band structure theory; the thermodynamically stable phases are reproduced for each material. The band alignment and band-gap deformation potentials were analyzed, showing an increase in the valence band maximum from Mg to Zn to Cd. Ternary alloy formation was explored through application of the special quasirandom structure method. The B1 structure is stable over all (Mg,Cd)O compositions, as expected from the preferences of the binary oxides. The (Mg,Zn)O alloy undergoes a tetrahedral to octahedral transition above 34{\%} Mg content, in agreement with experiment. For (Zn,Cd)O, a transition is predicted above 62{\%} Cd content. These results imply that band-gap manipulation of ZnO from alloying with Mg (Cd) will be limited to 4.0 eV (1.6 eV), while preserving the tetrahedral coordination of the host.",
author = "Zhu, {Y. Z.} and Chen, {G. D.} and Honggang Ye and Aron Walsh and Moon, {C. Y.} and Wei, {Su Huai}",
year = "2008",
month = "6",
day = "20",
doi = "10.1103/PhysRevB.77.245209",
language = "English",
volume = "77",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "24",

}

Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys. / Zhu, Y. Z.; Chen, G. D.; Ye, Honggang; Walsh, Aron; Moon, C. Y.; Wei, Su Huai.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 77, No. 24, 245209, 20.06.2008.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys

AU - Zhu, Y. Z.

AU - Chen, G. D.

AU - Ye, Honggang

AU - Walsh, Aron

AU - Moon, C. Y.

AU - Wei, Su Huai

PY - 2008/6/20

Y1 - 2008/6/20

N2 - The electronic structure and phase stability of MgO, ZnO, CdO, and related alloys in the rocksalt (B1), zincblende (B3), and wurtzite (B4) crystal structures were examined within first-principles band structure theory; the thermodynamically stable phases are reproduced for each material. The band alignment and band-gap deformation potentials were analyzed, showing an increase in the valence band maximum from Mg to Zn to Cd. Ternary alloy formation was explored through application of the special quasirandom structure method. The B1 structure is stable over all (Mg,Cd)O compositions, as expected from the preferences of the binary oxides. The (Mg,Zn)O alloy undergoes a tetrahedral to octahedral transition above 34% Mg content, in agreement with experiment. For (Zn,Cd)O, a transition is predicted above 62% Cd content. These results imply that band-gap manipulation of ZnO from alloying with Mg (Cd) will be limited to 4.0 eV (1.6 eV), while preserving the tetrahedral coordination of the host.

AB - The electronic structure and phase stability of MgO, ZnO, CdO, and related alloys in the rocksalt (B1), zincblende (B3), and wurtzite (B4) crystal structures were examined within first-principles band structure theory; the thermodynamically stable phases are reproduced for each material. The band alignment and band-gap deformation potentials were analyzed, showing an increase in the valence band maximum from Mg to Zn to Cd. Ternary alloy formation was explored through application of the special quasirandom structure method. The B1 structure is stable over all (Mg,Cd)O compositions, as expected from the preferences of the binary oxides. The (Mg,Zn)O alloy undergoes a tetrahedral to octahedral transition above 34% Mg content, in agreement with experiment. For (Zn,Cd)O, a transition is predicted above 62% Cd content. These results imply that band-gap manipulation of ZnO from alloying with Mg (Cd) will be limited to 4.0 eV (1.6 eV), while preserving the tetrahedral coordination of the host.

UR - http://www.scopus.com/inward/record.url?scp=45749105515&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=45749105515&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.77.245209

DO - 10.1103/PhysRevB.77.245209

M3 - Article

AN - SCOPUS:45749105515

VL - 77

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 24

M1 - 245209

ER -