掺杂对LiF材料发光性能的调制作用与空位效应-凝聚态物理学专业论文.docxVIP

II II Abstract Lithium fluoride (LiF) has been widely used in various technological applications such as in x-ray monochromators, as a filter for ultraviolet radiation, and in thermoluminescent (TL) dosimetry. Owing to its highest sensitivity, especially, LiF co-doped with Mg, Cu and P stimulated extensive interest in the radiation dosimetry in the past decades. However, there are no consistent views about impurity Cu and P on the roles of TL properties. Some authors proposed that Cu acts as a luminescent center, while others take the opposite view. As for Cu impurity, its ion size (0.96 ?) is larger than that of Li+ (0.68 ?). It was usually thought that LiF cannot be doped with Cu+，Under ??irradiation, on the other hand, there exists a common defect of Li vacancy (VLi) and thus a complex defect of Cu-VLi dipole may be introduced in the doping system. The impurity P may also affect Cu to doping in LiF. The complex defects may play an important modulation role on TL sensitivity. Our results provide corresponding theoretical basis for controllable doping in experiments. The main works are as follows: We present a detailed investigation on LiF:Cu in the presence of VLi by using first-principles method. The defect structure has been determined from the formation energy. It is shown that the presence of VLi leads to a decrease of the formation energies of Cu, in favor of Cu doping into LiF. The electronic structure and optical properties of the doped system were systematically studied, which can be largely modulated by VLi. A new absorption peak is obtained at 9.3eV in LiF:Cu with an adjacent VLi to Cu, which is in good agreement with experimental observation. Based on first-principles method within the framework of the density functional theory, we studied different defects structure of the impurities Cu and P doped LiF. From the formation energy, we can deduce that the nearest neighbor P make the Cu easier to doping into LiF crystal. The electronic structure a