Proton irradiation induced defects in β-Ga2O3: A combined EPR and theory study | Zendy

H. J. von Bardeleben | Zendy; Shengqiang Zhou | Zendy; U. Gerstmann | Zendy; Dmitry Skachkov | Zendy; Walter R. L. Lambrecht | Zendy; Quốc Duy Hồ | Zendy; Péter Deák | Zendy

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Proton irradiation induced defects in β-Ga2O3: A combined EPR and theory study

Author(s) -

H. J. von Bardeleben,

Shengqiang Zhou,

U. Gerstmann,

Dmitry Skachkov,

Walter R. L. Lambrecht,

Quốc Duy Hồ,

Péter Deák

Publication year - 2019

Publication title -

apl materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.571

H-Index - 60

ISSN - 2166-532X

DOI - 10.1063/1.5053158

Subject(s) - electron paramagnetic resonance , materials science , proton , metastability , irradiation , monoclinic crystal system , density functional theory , crystallography , crystallographic defect , nuclear magnetic resonance , condensed matter physics , molecular physics , chemistry , physics , computational chemistry , crystal structure , organic chemistry , quantum mechanics , nuclear physics

Proton irradiation of both n-type and semi-insulating bulk samples of \b{eta}-Ga2O3 leads to the formation of one paramagnetic defect with spin S=1/2, monoclinic point symmetry, a g-tensor with principal values of gb=2.0313, gc=2.0079, ga*= 2.0025 and quasi isotropic superhyperfine interaction of 13G with two equivalent Ga neigbours. Its high introduction rate indicates it to be a primary irradiation induced defect. At low temperature, photoexcitation transforms this defect into a different metastable S=1/2 center with principal g-values of gb=2.0064, gc=2.0464, ga*= 2.0024 and a reduced hyperfine interaction of 9G. This metastable defect is stable up to T=100K, when it switches back to the previous configuration. Density functional theory calculations of the Spin Hamiltonian parameters of various intrinsic defects are carried out using the Gauge Including Projector Augmented Wave method in order to determine the microscopic structure of these defects.Our results do not support the intuitive model of the isolated octahedral or tetrahedral gallium vacancy, VGa2-, but favor the model of a gallium vacancy complex VGa-Gai-VGa.

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