Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio Level

Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B phases have been investigated in the past, however a limited number of studies have been done on the pristine SiB6 compound. Structure prediction using a data mining ab initio approach has been performed in pure silicon hexaboride. Several novel structures, for which there are no previous experimental or theoretical data, have been discovered. Each of the structure candidates were locally optimized on the DFT level, employing the LDA-PZ and the GGA-PBE functional. Mechanical and elastic properties for each of the predicted and experimentally observed modifications have been investigated in great detail. In particular, the ductility/brittleness relationship, the character of the bonding, Young’s modulus E, bulk modulus B, and shear modulus K, including anisotropy, have been calculated and analyzed.

SURFACE LUMINESCENCE OF A2B6 SEMICONDUCTOR QUANTUM DOTS (REVIEW)

Semiconductor zero-dimensional nanocrystals – quantum dots (QDs) – have been increasingly used in various fields of opto- and nanoelectronics in recent decades. This is because of the exciton nature of their luminescence, which can be controlled via the well known quantum-dimensional effect. At the same time, at small nanocrystall sizes, the influence of the surface on the optical and structural properties of nanocrystals increases significantly. The presence of broken bonds of surface atoms and point defects – vacancies and interstial atoms – can both weaken the exciton luminescence and create new effective channels of radiant luminescence. In some cases, these surface luminescence becomes dominant, leading to optical spectra broadening up to the quasi-white light. The nature of such localized states often remains unestablished due to the large number of the possible sorts of defects in both of QD and its surrounding. In contrast to exciton luminescence, which can be properly described within effective-mass approximations, the optical properties of defects relay on chemical nature of both defect itsself and its surrounding, what cannot be provided by “hydrogen-type coulomb defect” approximation. Moreover, charge state and related to this lattice relaxation must be taken into account, what requires an application of atomistic approach, such as Density functioal theory (DFT). Therefore, this review is devoted to the study of surface (defect) states and related luminescence, as well as the analysis of possible defects in nanocrystals of semiconductor compounds A2B6 (CdS, CdZnS, ZnS), responsible for luminescence processes, within ab initio approach. The review presents the results of the authors' and literature sources devoted to the study of the luminescent characteristics of ultra-small (<2 nm) QDs.