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A theoretical investigation of the glide dislocations in the sphalerite ZnS
摘要： The 90(cid:1) and 30(cid:1) partial glide dislocations in ZnS are investigated theoretically in the framework of the fully discrete Peierls model and first-principles calculation. It is found that there are four types of equilibrium cores for each kind of partial glide dislocation, which are named as the O-Zn-core, the B-Zn-core, the O-S-core, and the B-S-core, according to their geometrical feature and atomic ingredient at the core. For the 90(cid:1) partial dislocation, the O-Zn-core (double-period core) and the B-S-core (single-period core) are stable. The Peierls barrier heights of the O-Zn-core and the B-S-core are about 0:03 eV/? and 0:01 eV/?, respectively. For the 30(cid:1) partial dislocation, the O-Zn-core (double-period core) and the B-Zn-core (single-period core) are stable and their Peierls barrier heights are approximately the same as that of the O-Zn-core of the 90(cid:1) partial dislocation. The Peierls stress related to the barrier height is about 800 MPa for the 90(cid:1) partial dislocation with the B-S-core. The existence of unstable equilibrium cores enables us to introduce the concept of the partial kink. Based on the concept of the partial kink, a minimum energy path is proposed for the formation and migration of kinks. It is noticed that the step length in kink migration is doubled due to the core reconstruction.
关键词： glide dislocations,sphalerite ZnS,Peierls model,partial kink,first-principles calculation
更新于2025-09-23 15:21:21
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Effect of surface ligands with different terminal group on the optical stability and cytotoxicity of CuInS <sub/>2</sub> /ZnS quantum dots with the crystal structure of sphalerite
摘要： A novel method for preparing CuInS2/ZnS quantum dots (CuInS2/ZnS QDs) with the crystal structure of sphalerite by one-pot hot injection was developed in this paper. The as-prepared core CuInS2 quantum dots (CuInS2 QDs) was uniform spherical nanoparticle with the average diameter of about 2 nm with the ?uorescent quantum yields (QY) of about 2.6%. By capping a shell of ZnS on the surface of CuInS2 QDs, the formed CuInS2/ZnS QDs exhibited obvious enhanced ?uorescent emission with the QY of about 20%. Intriguingly, the crystal structure of obtained CuInS2/ZnS QDs is sphalerite, which was con?rmed by XRD. Considering the different terminal group between these small organic molecules, mercaptoacetic acid (TGA), thioglycerol (TGC) and mercaptoethylamine (MEA) were further selected as capping molecules to exchange the surface ligands of CuInS2/ZnS QDs. The obtained CuInS2/ZnS QDs modi?ed with TGC exhibited excellent photostability in physiological conditions. To investigate the effect of ligand molecules on the biocompatible of CuInS2/ZnS QDs, the experiment on the cytotoxicity of CuInS2/ZnS QDs to A549 cells were conducted. The results indicated that CuInS2/ZnS QDs capped with TGC showed the lowest cytotoxicity while CuInS2/ZnS QDs capped with MEA exhibited the highest cytotoxicity among the three types of CuInS2/ZnS QDs modi?ed with ligands with different terminal group. These results provided a sight on how to select surface ligands to modify CuInS2/ZnS QDs when CuInS2/ZnS QDs will apply in biological ?elds.
关键词： sphalerite,photostability,CuInS2/ZnS QDs,cytotoxicity,surface ligands
更新于2025-09-16 10:30:52