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. 2022 Feb 3;126(6):3180–3193. doi: 10.1021/acs.jpcc.1c09395

Table 2. Formation Energies (EFORM, eV) of the Oxygen Vacancy (OV) Close (OVC) and Far (OVF) from the Substitutional and Interstitial N-Doped Sites Compared with the EFORM of the OV in the Undoped System.

EFORM (eV) OVC OVF
ZnO(100)–ATiO2(101) 2.16 2.46
N(101)3 1.79 2.32
N(101)1* 2.51 3.62
N(101)3N(101) 1.05 1.71
N(101)1*N(101) 1.80 2.52
N(101)3N(101) 1.45 2.64