Low-energy Ga$_{2}$O$_{3}$ polymorphs with low electron effective masses

Qingyang Fan; Ruida Zhao; Wei Zhang; Yanxing Song; Minglei Sun; Udo Schwingenschlögl

doi:10.1039/d1cp05271c

Low-energy Ga$_{2}$O$_{3}$ polymorphs with low electron effective masses

Qingyang Fan, Ruida Zhao, Wei Zhang, Yanxing Song, Minglei Sun, Udo Schwingenschlögl

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

9 Scopus citations

Abstract

We predict three Ga2O3 polymorphs with P21/c or Pnma symmetry. The formation energies of P21/c Ga2O3, Pnma-I Ga2O3, and Pnma-II Ga2O3 are 57 meV per atom, 51 meV per atom, and 23 meV per atom higher than that of β-Ga2O3, respectively. All the polymorphs are shown to be dynamically and mechanically stable. P21/c Ga2O3 is a quasi-direct wide band gap semiconductor (3.83 eV), while Pnma-I Ga2O3 and Pnma-II Ga2O3 are direct wide band gap semiconductors (3.60 eV and 3.70 eV, respectively). Simulated X-ray diffraction patterns are provided for experimental confirmation of the predicted structures. The polymorphs turn out to provide low electron effective masses, which is of great benefit to high-power electronic devices.

Original language	English (US)
Journal	Physical Chemistry Chemical Physics
DOIs	https://doi.org/10.1039/d1cp05271c
State	Published - 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-03-10
Acknowledgements: The authors acknowledge generous financial support from the National Natural Science Foundation of China (No. 61804120), China Postdoctoral Science Foundation (No. 2019TQ0243 and 2019M663646), Key Scientific Research Plan of the Education Department of Shaanxi Province (Key Laboratory Project) (No. 20JS066), and Young Talent Fund of the University Association for Science and Technology in Shaanxi, China (No. 20190110). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/d1cp05271c

https://repository.kaust.edu.sa/bitstream/10754/675757/1/d1cp05271c.pdf

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@article{e8ecedf5633348a5994a51de11586f56,

title = "Low-energy Ga$_{2}$O$_{3}$ polymorphs with low electron effective masses",

abstract = "We predict three Ga2O3 polymorphs with P21/c or Pnma symmetry. The formation energies of P21/c Ga2O3, Pnma-I Ga2O3, and Pnma-II Ga2O3 are 57 meV per atom, 51 meV per atom, and 23 meV per atom higher than that of β-Ga2O3, respectively. All the polymorphs are shown to be dynamically and mechanically stable. P21/c Ga2O3 is a quasi-direct wide band gap semiconductor (3.83 eV), while Pnma-I Ga2O3 and Pnma-II Ga2O3 are direct wide band gap semiconductors (3.60 eV and 3.70 eV, respectively). Simulated X-ray diffraction patterns are provided for experimental confirmation of the predicted structures. The polymorphs turn out to provide low electron effective masses, which is of great benefit to high-power electronic devices.",

author = "Qingyang Fan and Ruida Zhao and Wei Zhang and Yanxing Song and Minglei Sun and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2022-03-10 Acknowledgements: The authors acknowledge generous financial support from the National Natural Science Foundation of China (No. 61804120), China Postdoctoral Science Foundation (No. 2019TQ0243 and 2019M663646), Key Scientific Research Plan of the Education Department of Shaanxi Province (Key Laboratory Project) (No. 20JS066), and Young Talent Fund of the University Association for Science and Technology in Shaanxi, China (No. 20190110). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).",

year = "2022",

doi = "10.1039/d1cp05271c",

language = "English (US)",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

}

TY - JOUR

T1 - Low-energy Ga$_{2}$O$_{3}$ polymorphs with low electron effective masses

AU - Fan, Qingyang

AU - Zhao, Ruida

AU - Zhang, Wei

AU - Song, Yanxing

AU - Sun, Minglei

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2022-03-10 Acknowledgements: The authors acknowledge generous financial support from the National Natural Science Foundation of China (No. 61804120), China Postdoctoral Science Foundation (No. 2019TQ0243 and 2019M663646), Key Scientific Research Plan of the Education Department of Shaanxi Province (Key Laboratory Project) (No. 20JS066), and Young Talent Fund of the University Association for Science and Technology in Shaanxi, China (No. 20190110). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

PY - 2022

Y1 - 2022

N2 - We predict three Ga2O3 polymorphs with P21/c or Pnma symmetry. The formation energies of P21/c Ga2O3, Pnma-I Ga2O3, and Pnma-II Ga2O3 are 57 meV per atom, 51 meV per atom, and 23 meV per atom higher than that of β-Ga2O3, respectively. All the polymorphs are shown to be dynamically and mechanically stable. P21/c Ga2O3 is a quasi-direct wide band gap semiconductor (3.83 eV), while Pnma-I Ga2O3 and Pnma-II Ga2O3 are direct wide band gap semiconductors (3.60 eV and 3.70 eV, respectively). Simulated X-ray diffraction patterns are provided for experimental confirmation of the predicted structures. The polymorphs turn out to provide low electron effective masses, which is of great benefit to high-power electronic devices.

AB - We predict three Ga2O3 polymorphs with P21/c or Pnma symmetry. The formation energies of P21/c Ga2O3, Pnma-I Ga2O3, and Pnma-II Ga2O3 are 57 meV per atom, 51 meV per atom, and 23 meV per atom higher than that of β-Ga2O3, respectively. All the polymorphs are shown to be dynamically and mechanically stable. P21/c Ga2O3 is a quasi-direct wide band gap semiconductor (3.83 eV), while Pnma-I Ga2O3 and Pnma-II Ga2O3 are direct wide band gap semiconductors (3.60 eV and 3.70 eV, respectively). Simulated X-ray diffraction patterns are provided for experimental confirmation of the predicted structures. The polymorphs turn out to provide low electron effective masses, which is of great benefit to high-power electronic devices.

UR - http://hdl.handle.net/10754/675757

UR - http://xlink.rsc.org/?DOI=D1CP05271C

U2 - 10.1039/d1cp05271c

DO - 10.1039/d1cp05271c

M3 - Article

C2 - 35258045

SN - 1463-9076

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

Low-energy Ga$_{2}$O$_{3}$ polymorphs with low electron effective masses

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