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First-principles calculation of atomic configurations in the vicinity of the boron atom in β-Ga2O3 irradiated with B+ ions
Russian version
Okulich E. V. 1, Okulich V. I.1, Tetelbaum D. I.1
1Lobachevsky State University, Nizhny Novgorod, Russia
Email: eokulich@nifti.unn.ru
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First-principles computer simulation of the local atomic configurations forming in the vicinity of boron atoms embedded into β-Ga2O3 by ion irradiation has been performed. It was assumed that after the dynamic stage is completed, the boron atom either occupies one of the interstitial sites or substitutes a gallium atom (which then relocates to a neighbouring interstitial site), followed by structural relaxation. It has been shown that the changes in configurations caused by relaxation can mainly be explained by the chemical interaction between boron and oxygen atoms and the tendency to establish a B-O bond length close to the sum of the ionic (or atomic) radii of these elements. The obtained results can be used for further calculations of the electronic structure and other parameters of ion-implanted boron-doped β-Ga2O3, that is important for the development of next-generation semiconductor device technologies. Keywords: gallium oxide, ion implantation, boron ion doping, atomic structure, computer modeling.
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