Search results for "Dangling bond"
showing 10 items of 52 documents
<title>Quantum chemical simulation of silicon nanostructures</title>
1999
The point defects in silicon, their migration, geometry and electronic structure, as well as some models for nanowires, were studied. The ab initio Self Consistent Field Molecular Orbital method and the molecular cluster model were used. Hydrogen pseudoatoms were used to saturate dangling bonds of the cluster. The influence of the compression onto defect structure and properties was simulated by changing the bond length value. The silicon interstitial migration activation energy, calculated as the difference between the total energies of the cluster with interstitial in tetrahedral and hexagonal positions, is 4.21 eV, and it does not depend on local pressure. The influence of high pressure …
Effect of the Content and Ordering of the sp2 Free Carbon Phase on the Charge Carrier Transport in Polymer-Derived Silicon Oxycarbides
2020
The present work elaborates on the correlation between the amount and ordering of the free carbon phase in silicon oxycarbides and their charge carrier transport behavior. Thus, silicon oxycarbides possessing free carbon contents from 0 to ca. 58 vol.% (SiOC/C) were synthesized and exposed to temperatures from 1100 to 1800 °
Intrinsic defect formation in amorphousSiO2by electronic excitation: Bond dissociation versus Frenkel mechanisms
2008
Two competing mechanisms of intrinsic defect formation in amorphous ${\text{SiO}}_{2}$ $(a{\text{-SiO}}_{2})$, i.e., the vacancy-interstitial (Frenkel) mechanism and Si-O bond dissociation to form silicon and oxygen dangling bonds, were compared under $\ensuremath{\gamma}$-ray electronic excitation. The Frenkel mechanism was found to be dominant. The concentrations of both kinds of defects strongly correlate with the degree of the structural disorder of $a{\text{-SiO}}_{2}$, providing experimental evidence that both types of intrinsic defect pairs are formed mainly from the strained Si-O-Si bonds. The bond dissociation mechanism is more susceptible to the structural disorder than the vacanc…
-ray-induced intrinsic defect processes in fluorine-doped synthetic SiO2 glasses of different fluorine concentrations
2009
Fluorine-doped synthetic SiO2 glass is suitable for investigating intrinsic defect processes in SiO2 glass because of the high radiation hardness and the low concentrations of defect precursors such as the strained Si O Si bonds and impurity-related network modifiers including SiOH, SiH, and SiCl groups. When the concentrations of the defect precursors are minimized by moderate fluorine doping into SiO2 glass, formation of oxygen vacancy–interstitial pairs (Frenkel pairs) is the primarily Co60γ-ray-induced defect process. However, heavy fluorine doping tends to degrade the radiation hardness and enhance the formation of the silicon and oxygen dangling bonds, suggesting the presence of anoth…
Character of the Reaction between Molecular Hydrogen and a Silicon Dangling Bond in Amorphous SiO2
2007
The passivation by diffusing H2 of silicon dangling bond defects (E′ centers, O3tSi•) induced by laser irradiation in amorphous SiO2 (silica) is investigated in situ at several temperatures. It is found that the reaction between the E′ center and H2 requires an activation energy of 0.39 eV and that its kinetics is not diffusionlimited. The results are compared with previous findings on the other fundamental paramagnetic point defect in silica, the oxygen dangling bond, which features completely different reaction properties with H2. Furthermore, a comparison is proposed with literature data on the reaction properties of surface E′ centers, of E′ centers embedded in silica films, and with th…
Kinetics of Bulk Lifetime Degradation in Float‐Zone (FZ) Silico n : Fast Activation and Annihilation of Grown‐In Defects and the Role of Hydrogen vs …
2020
Float-zone (FZ) silicon often has grown-in defects that are thermally activated in a broad temperature window (≈300–800 °C). These defects cause efficient electron-hole pair recombination, which deteriorates the bulk minority carrier lifetime and thereby possible photovoltaic conversion efficiencies. Little is known so far about these defects which are possibly Si-vacancy/nitrogen-related (VxNy). Herein, it is shown that the defect activation takes place on sub-second timescales, as does the destruction of the defects at higher temperatures. Complete defect annihilation, however, is not achieved until nitrogen impurities are effused from the wafer, as confirmed by secondary ion mass spectro…
Frenkel defect process in amorphous silica
2011
Point defects strongly influence optical properties of synthetic amorphous silica (synthetic a-SiO2) used in excimer laser photolithography and their properties are intensively studied. Decomposition of an Si-O-Si bond into a pair of oxygen vacancy and interstitial oxygen species is an intrinsic defect process in a-SiO2. It is similar to the creation of vacancy-interstitial pairs in crystalline materials and is regarded as "Frenkel defect process" in an amorphous material. Oxygens are also known to be emitted from a-SiO2 surfaces under irradiation with vacuumultraviolet (VUV) light or electron beam. However, the anion part of the Frenkel pair in a-SiO2, interstitial oxygen atom, lacks relia…
Coefficient of thermal expansion and elastic modulus of thin films
1999
The coefficient of thermal expansion (CTE), biaxial modulus, and stress of some amorphous semiconductors (a-Si:H, a-C:H, a-Ge:H, and a-GeCx:H) and metallic (Ag and Al) thin films were studied. The thermal expansion and the biaxial modulus were measured by the thermally induced bending technique. The stress of the metallic films, deposited by thermal evaporation (Ag and Al), is tensile, while that of the amorphous films deposited by sputtering (a-Si:H, a-Ge:H, and a-GeCx:H) and by glow discharge (a-C:H) is compressive. We observed that the coefficient of thermal expansion of the tetrahedral amorphous thin films prepared in this work, as well as that of the films reported in literature, depen…
Thermal atomic layer deposition of AlOxNy thin films for surface passivation of nano-textured flexible silicon
2019
Abstract Aluminum oxynitride (AlOxNy) films with different nitrogen concentration are prepared by thermal atomic layer deposition (ALD) for flexible nano-textured silicon (NT-Si) surface passivation. The AlOxNy films are shown to exhibit a homogeneous nitrogen-doping profile and the presence of an adequate amount of hydrogen, which is investigated by Time-of-Fight Elastic Recoil Detection Analysis (ToF-ERDA). The effective minority carrier lifetimes are measured after the NT-Si surface passivation; the minimum surface recombination velocity (SRV) of 5 cm-s−1 is achieved with the AlOxNy film in comparison to the Al2O3 and AlN films (SRV of 7–9 cm-s−1). The better SRV with AlOxNy film is due …
Molecular polarizability of Si/Ge/GaAs semiconductors clusters
2004
The interacting induced dipole polarization model implemented in our program for the calculation of molecular polarizabilities (POLAR) is used for the calculation of the molecular dipole-dipole polarizability ${\overline{\overline{α}}}$. POLAR is tested with Si$_{n}$, Ge$_{n}$ and Ga$_{n}$As$_{m}$ small clusters. The polarizability is an important quantity for the identification of clusters with different numbers of atoms and even for the separation of isomers. The results for the polarizability are in agreement with reference calculations performed with our version of the program PAPID (polarisabilites atomiques par interactions dipolaires) and with reference computations from Dr. J.R. Che…