DFT Investigations of Major Defects in Quartz Crystal: Implications for Luminescence and ESR Dosimetry and Dating

Abstract

Quartz is extensively used for luminescence and ESR dosimetry as well as dating. These techniques use inherent defects introduced in quartz crystal during its crystallization in nature. The defect comprises both intrinsic as well as extrinsic defects. These defects give important luminescence properties to quartz but are not yet well understood from a theoretical perspective. Specifically, in case of luminescence dosimetry the nature of traps and their involvement in luminescence production is not exactly known. Thus, present work attempts to understand the basic physics of defects and their implication for luminescence and ESR techniques via Density Functional Theory (DFT) modelling. The work uses DFT to model the presence of some possible major impurities in quartz. Several interesting novel results are obtained that will have implications for ongoing research in Luminescence and ESR methods. The DFT modelling suggested that Oxygen deficiency in quartz crystal results in the formation of both electron and hole trapping centres. However, it is observed that these centres can be passivated by the introduction of charge compensating OH or H ions. Further, it is found that peroxy defects can be formed in the presence of either excess Oxygen or due to the absence of Silicon (Si4+), however, the nature of the traps formed in both cases is different. Besides these intrinsic defects, Al and Fe are the major impurities which are observed as defects in quartz. The modelling of these impurities suggested that negligible change in DOS is observed for Al defect and Fe generally forms a recombination centre or hole trap. In addition to these, there are several interesting first-time observations that are not reported and will be helpful for progressing luminescence and ESR dosimetry research.