Semiconductors

Electronic structure of vacancy-type defects in hexagonal boron nitride

T. V. Perevalov^a, V. A. Gritsenko^ab, A. V. Bukhtiyarov^c, I. P. Prosvirin<sup>c

a</sup> Rzhanov Institute of Semiconductor Physics, Siberian Branch of Russian Academy of Sciences, Novosibirsk, Russia
^b Novosibirsk State Technical University, Novosibirsk, Russia
^c Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russia

Abstract: The electronic structure of vacancy-type defects in hexagonal boron nitride (h-BN) synthesized by chemical vapor deposition, promising for microelectronics, is studied. The research is carried out using X-ray photoelectron spectroscopy and a simulation within the density functional theory. It is shown that the h-BN bombardment with argon ions leads not only to the near-surface layer cleaning from organic pollutants, but also to the generation of a high intrinsic defects concentration, mainly boron-nitrogen divacances. The greater the boron-nitrogen divacances concentration is, the longer the bombardment time is. The boron-nitrogen divacansion in h-BN is a significantly more energetically favorable defect than that of isolated boron and nitrogen vacancies. It is concluded that the most probable diamagnetic vacancy-type defects capable of participating in localization and, as a consequence, in charge transport in h-BN films is the boron-nitrogen divacancy.

Keywords: boron nitride (BN), photoelectron spectroscopy (XPS), quantum chemical simulation, density functional theory (DFT).

Received: 10.03.2022
Revised: 10.03.2022
Accepted: 12.03.2022

DOI: 10.21883/FTT.2022.07.52562.308

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