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Demchenko I. N.♦, Shokri A.♦, Syryanyy Y.♦, Melikhov Y., Chernyshova M.♦, Turek M.♦, Droździel A.♦, Munnik F.♦, Jakieła R.♦, Minikayev R.♦, Domagala J. Z.♦, Derkachova A.♦, Zaja̧c M.♦, Krajczewski J.♦, Grzanka E.♦, Galazka Z.♦, Dopant Molecularization in β-Ga2O3: Formation of N2 under Nonequilibrium Conditions,
Journal of Physical Chemistry Letters , ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.6c01536, Vol.17, No.29, pp.8232-8239, 2026 Streszczenie: The microscopic fate of dopants introduced under nonequilibrium conditions remains largely unresolved in wide-band gap oxides. Using temperature-dependent N K-edge X-ray absorption spectroscopy, we directly resolve the local bonding configuration of implanted nitrogen in (100) β-Ga2O3. The spectra are dominated by a sharp π* resonance characteristic of N≡N bonding that systematically intensifies upon annealing, providing a direct spectroscopic fingerprint of molecular nitrogen formation. First-principles calculations and multiple-scattering simulations reproduce these spectral features and identify molecular N2 as the dominant dopant state. Rather than forming substitutional acceptors, implanted nitrogen evolves toward N2-like configurations stabilized in defect-rich environments associated with local β→γ-like structural motifs. This behavior reflects a thermally driven reconfiguration of nitrogen within the damaged layer. These results demonstrate that dopant incorporation can proceed via molecularization pathways that bypass conventional substitutional doping, providing a general mechanism for dopant deactivation under nonequilibrium incorporation conditions in oxides. Afiliacje autorów:
| Demchenko I. N. | - | Institute of Physics, Polish Academy of Sciences (PL) | | Shokri A. | - | inna afiliacja | | Syryanyy Y. | - | Institute of Physics, Polish Academy of Sciences (PL) | | Melikhov Y. | - | IPPT PAN | | Chernyshova M. | - | Institute of Plasma Physics and Laser Microfusion (PL) | | Turek M. | - | inna afiliacja | | Droździel A. | - | inna afiliacja | | Munnik F. | - | inna afiliacja | | Jakieła R. | - | inna afiliacja | | Minikayev R. | - | inna afiliacja | | Domagala J. Z. | - | inna afiliacja | | Derkachova A. | - | inna afiliacja | | Zaja̧c M. | - | inna afiliacja | | Krajczewski J. | - | inna afiliacja | | Grzanka E. | - | inna afiliacja | | Galazka Z. | - | inna afiliacja |
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