On native point defects in ZnSe

Aiming at a fundamental understanding of the defect chemistry pure ZnSe for optical and quantum applications, systematic density functional theory calculations with hybrid exchange-correlation functionals were performed to build an accurate database native defects in ZnSe, including isolated first nearest-neighbor defect–defect complexes. From formation energies, zinc vacancy is found be most prevalent as Fermi level approaches conduction band edge, while interstitial selenium tetrahedron become valence maximum. The divacancy complex, consisting nearest-neighboring vacancies, also have favorable binding energy across entire bandgap. Its is, however, always higher than either or vacancy, meaning it will never predominant equilibrium. Finally, point extended spin coherence Fluorine-implanted was recently discovered, exhibit broad emission peak centered 2.28 eV. identity this determined its associated complex according electron paramagnetic resonance measurements. Explicit simulations signatures all vacancy-related conducted here, showing that both are likely contributors peak.