Papers by Keyword: Divacancy

Abstract: In this work, quenching effect in the photoluminescence (PL) spectrum of divacancy defects in 4H SiC is investigated. Quenching in PL occurs when photoexcitation with an energy below a certain threshold is applied. In order to understand this phenomenon, we carried out Kohn-Sham density functional theory (DFT) calculations. In accordance with recent experimental results, we propose a physical model which explains the quenching phenomenon.

Abstract: In the work we propose a method for determining of the formation energy of bivacancy using molecular dynamics method. The key moment of the method for determining of the formation energy of bivacancy is the use of the value ζ, the minimum work that must be spent to remove one atom to infinity from the kink in the monatomic step on the surface of the crystal, calculated indirectly through the experimental data on the formation energy of the vacancy and the sublimation energy. The energy of migration of bivacancy in the work was determined from the temperature dependence of the diffusion coefficient when one bivacancy was introduced into the calculation block.

Abstract: The paper presents the results of both ab initio and thermodynamic analysis of vacancy and divacancy formation and hydrogen interaction with them in alpha (bcc) iron. Ab initio calculations were performed by DFT method using LAPW in WIEN2k package. Monovacancy formation energy was found to be 2.15 eV and divacancy binding energy 0.22 ± 0.01 eV. Equlibrium fraction of vacancies bound into divacancies is of the order of 10^–5 even at the highest temperatures close to bcc → fcc transformation point. Hydrogen has a strong interaction with monovacancies (vacancy-hydrogen binding energy decreasing from 0.60 to 0.31 eV for the first–fifth H atom inside a single vacancy) but has only a small effect on divacancy formation energy that is equal to 0.28, 0.19 and 0.17 for the case of joining of VH + V, VH + VH and VH₂ + VH₂, respectively. This means that the presence of hydrogen cannot significantly increase the equilibrium concentration of divacancies.

Abstract: We demonstrate optically pumped dynamic nuclear polarization (DNP) of ²⁹Si nuclear spins that are strongly coupled to paramagnetic color centers in 4H- and 6H-SiC. We observe 99%±1% degree of polarization. By combining ab initio theory with the experimental identification of the color centers’ optically excited states, we quantitatively model how the polarization derives from hyperfine-mediated level anticrossings. In addition, we developed a general model for these optical DNP processes that allows the effects of many microscopic processes to be integrated. Applying this theory, we gain a deeper insight into dynamic nuclear spin polarization. In particular, our findings show that the defect electron spin coherence times and excited state lifetimes are crucial factors in the entire DNP process. These results lay a foundation for SiC-based quantum memories, nuclear gyroscopes, and hyperpolarized probes for magnetic resonance imaging.

Abstract: Nowadays, computational techniques can greatly facilitate the identification of point defect related photoluminescence and EPR centers in semiconductors. Once the identification has been achieved, one can gain a detailed description of the microstructure and the electron configuration of the defect, providing a basis for further understanding and development. Recently, the importance of divacancy and related point defects in different polytypes of SiC has substantially increased due to their possible quantum bit application. However, their different configurations have not been satisfactorily identified yet. In our study, we carry out large-scale first principles supercell calculations to identify the divacancy related point defects in 4H and 6H-SiC. By resolving some general accuracy issues of usual ab initio supercell techniques, we are able to obtain convergent photoluminescence (PL) energies, zero-field-splitting, and hyperfine parameters. Our results confirm the previous assignment of the PL1-4 PL lines in 4H-SiC (also known as UD-2 luminescence lines previously) to the four possible divacancy configurations and provide the identification of QL1,QL2, and QL6 PL lines in 6H-SiC. In all cases the calculated zero-field and hyperfine tensors’ parameters are provided.

Abstract: It has been found that isolated V₂⁰ and V₂⁰ localized near tin atoms are formed in Ge doped with tin. Simultaneously with V₂⁰ annealing, the appearance of absorption spectra consisting of sharp lines was observed. The defect to which the spectra found corresponds has hydrogen-like properties. The distances between the lines in spectrum are in good agreement with those predicted by effective-mass theory. The formation of the defect found does not depend on oxygen concentration. An appearance of Fano resonance in the region of continuum was detected in addition to intracenter transitions of the defect. The defect found was identified as SnV₂⁰Ga.

Abstract: The Finnis-Sinclair many-body potential was fitted for binary FeAl alloy with B2 structure. As the examination to the acquired potential function, some properties were calculated, and the results agree with the experiments well. Further, properties of point defects, such as divacancies were studied as an application.

Abstract: A brief overview about the recent progress in developing the methods to calculate the properties of defects in solids is given and some recent examples on vacancy-related defects in SiC are presented.

Abstract: We investigate the neutral divacancy in SiC by means of first principles calculations and group theory analysis. We identify the nature of the PL transitions associated with this defect. We show that how the spin state may be manipulated optically in this defect.

Abstract: We report photo-induced electron paramagnetic resonance (photo-EPR) data for irradiated n-type 4H-SiC. Energy levels and associated photo-induced transitions are discussed for silicon vacancy (VSi), carbon vacancy (VC), carbon antisite-vacancy pair (CSiVC), and divacancy (VSiVC).