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Role of intrinsic defects on the persistent luminescence of pristine and Mn doped ZnGa2O4

ZnGa2O4:Mn, as a distinct long persistent luminescence (PL) phosphor with green emission, has attracted intensive interest for display devices and security applications. We have systemically investigated the role of intrinsic defects in the PL of pristine and Mn doped ZnGa2O4 by first-principles calculations. It is found that the self-activated PL is attributed to the electron traps induced by VO and hole traps by VZn and ZnGa. The doped Mn will be energetically favored at the tetrahedral sites rather than octahedral sites under an Mn-rich condition. In contrast, the site preference of Mn largely depends on the chemical potentials of Zn and Ga under Mn-poor condition. The existence of the antisite defect ZnGa, however, promotes the stability of Mn at octahedral sites significantly, forming corresponding defect complexes. The crystal field strength is significantly enhanced, while the spin splitting is reduced on Mn in the defect complex, which introduces additional near-infrared luminescence of PL as confirmed by our experiment.