4.8 Article

Tackling Disorder in γ-Ga2O3

期刊

ADVANCED MATERIALS
卷 34, 期 37, 页码 -

出版社

WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.202204217

关键词

electronic structure; gallium oxide; machine learning; photoluminescence excitation spectroscopy; semiconductors; structural disorder; ultrawide bandgap

资金

  1. EPSRC Early Career Research Fellowship [EP/P033253/1]
  2. Thomas Young Center [TYC-101]
  3. EPSRC [EP/P020194/1, EP/T022213/1]
  4. Leibniz association
  5. German Research Foundation DFG [446185170]
  6. Engineering and Physical Sciences Research Council (EPSRC) Center for Doctoral Training in New and Sustainable Photovoltaics [EP/L01551X/1]
  7. Department of Chemistry at University College London
  8. Analytical Chemistry Trust Fund
  9. U.S. DOE by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
  10. LLNL LDRD [22-SI-003]
  11. Critical Materials Institute, an Energy Innovation Hub - U.S. DOE, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office

向作者/读者索取更多资源

Ga2O3 and its polymorphs have great potential for electronic structure engineering. In this study, a robust atomistic model of gamma-Ga2O3 is developed using density functional theory and machine-learning approach, which is validated by experimental results. This work is of significant importance for understanding the electronic structure of complex, disordered oxides.
Ga2O3 and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga2O3 offers potential for electronic structure engineering, which is of particular interest for a range of applications, such as power electronics. gamma-Ga2O3 presents a particular challenge across synthesis, characterization, and theory due to its inherent disorder and resulting complex structure-electronic-structure relationship. Here, density functional theory is used in combination with a machine-learning approach to screen nearly one million potential structures, thereby developing a robust atomistic model of the gamma-phase. Theoretical results are compared with surface and bulk sensitive soft and hard X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, spectroscopic ellipsometry, and photoluminescence excitation spectroscopy experiments representative of the occupied and unoccupied states of gamma-Ga2O3. The first onset of strong absorption at room temperature is found at 5.1 eV from spectroscopic ellipsometry, which agrees well with the excitation maximum at 5.17 eV obtained by photoluminescence excitation spectroscopy, where the latter shifts to 5.33 eV at 5 K. This work presents a leap forward in the treatment of complex, disordered oxides and is a crucial step toward exploring how their electronic structure can be understood in terms of local coordination and overall structure.

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