First-principles studies of defect behaviour in bismuth germanate.
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Intrinsic defects are known to greatly affect the structural and electronic properties of scintillators thereby impacting performance when these materials are in operation. In order to overcome this effect, an understanding of the defect process is required for the design of more stable materials. Here we employed density functional theory calculations and the PBE0 hybrid functional to study the structural, electronic,defect process and optical properties of [Formula: see text] (BGO), a well know material used as scintillator. We examined possible intrinsic defects and calculated their formation energy and their impact on the properties that affect the scintillation process. Furthermore, we investigated the effect and role of rare earth element (REE= Nd, Pr, Ce and Tm) doping on the properties of the BGO system. While the PBE functional underestimated the band gap, the PBE0 was found to adequately describe the electronic properties of the system. Out of all the defects types considered, it was found that [Formula: see text] antisite is the most favourable defect. Analysis of the effect of this defect on the electronic properties of BGO revealed an opening of ingap states within the valence band. This observation suggests that the [Formula: see text] could be a charge trapping defect in BGO. We found that the calculated dopant substitution formation energy increases with increase in the size of the dopant and it turns out that the formation of O vacancy is easier in doped systems irrespective of the size of the dopant. We analyzed the optical spectra and noted variations in different regions of the photon energy spectra.
