Silicon-Hydrogen Bonding and Hydrogen Diffusion in Amorphous Silicon

1995 ◽  
Vol 377 ◽  
Author(s):  
Chris G. Van De Walle ◽  
R. A. Street
Keyword(s):  
Activation Energy ◽  
Amorphous Silicon ◽  
First Principles ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Chemical Potential ◽  
Energy Levels ◽  
Diffusion Activation Energy ◽  
Quantitative Identification ◽  
Diffusion Activation

ABSTRACTDespite its importance for technological applications, the behavior of hydrogen in amorphous silicon is not fully understood. In particular, the anomalously low activation energy (1.5 eV) for hydrogen diffusion has remained unexplained. We investigate the interaction of hydrogen with dangling bonds using first-principles pseudopotential-density-functional calculations. Our analysis shows that the diffusion activation energy should be measured from the hydrogen chemical potential, and that this level should be identified with the formation energy of Si-H bonds. A quantitative identification of the energy levels with experimental observables is then possible.

Reduced hydrogen diffusion in strained amorphous SiO2: understanding ageing in MOSFET devices

2016 ◽  
Vol 4 (34) ◽  
pp. 8104-8110 ◽  
Author(s):  
S. Arash Sheikholeslam ◽  
Hegoi Manzano ◽  
Cristian Grecu ◽  
André Ivanov
Keyword(s):  
Activation Energy ◽  
Silicon Dioxide ◽  
Amorphous Silicon ◽  
Hydrogen Diffusion ◽  
Diffusion Activation Energy ◽  
Amorphous Sio2 ◽  
Amorphous Silicon Dioxide ◽  
Diffusion Activation

Hydrogen diffusion activation energy in amorphous silicon dioxide is reduced by straining the material, which can reduce aging of MOSFETs.

Hydrogen Diffusion in Boron Doped Diamond: Evidence of Hydrogen-Boron Interactions

1998 ◽  
Vol 510 ◽  
Author(s):  
J. Chevallier ◽  
B. Theys ◽  
C. Grattepain ◽  
A. Deneuville ◽  
E. Gheeraert
Keyword(s):  
Activation Energy ◽  
Boron Concentration ◽  
Hydrogen Diffusion ◽  
Diffusion Activation Energy ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Hydrogen Ionization ◽  
Diffusion Temperature ◽  
And Diffusion ◽  
Diffusion Activation

AbstractDeuterium diffusion has been investigated in boron doped diamond as a function of the diffusion temperature and the boron concentration. The results show that, up to 480°C, hydrogen diffusion is limited by the boron concentration with a diffusion activation energy of 0.35 eV for [B] = 5×1019 cm−3. This first experimental evidence of deuterium-boron interactions in diamond is interpreted as the result of hydrogen ionization and diffusion of fairly mobile protons which form pairs with negatively charged boron acceptors

scholarly journals First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts

2021 ◽  
Vol 2021 ◽  
pp. 1-9
Author(s):  
Can Ding ◽  
Zhenjiang Gao ◽  
Xing Hu ◽  
Zhao Yuan
Keyword(s):  
Charge Density ◽  
Lattice Constant ◽  
First Principles ◽  
Density Functional ◽  
Energy Levels ◽  
Circuit Breaker ◽  
Enthalpy Change ◽  
First Principles Calculation ◽  
Contact Material ◽  
Electronic Density

The contact is the core element of the vacuum interrupter of the mechanical DC circuit breaker. The electrical conductivity and welding resistance of the material directly affect its stability and reliability. AgSnO2 contact material has low resistivity, welding resistance, and so on. This material occupies an important position of the circuit breaker contact material. This research is based on the first-principles analysis method of density functional theory. The article calculated the lattice constant, enthalpy change, energy band, electronic density of state, charge density distribution, population, and conductivity of Ce, C single-doped, and Ce-C codoped SnO2 systems. The results show that Ce, C single doping, and Ce-C codoping all increase the cell volume and lattice constant. When the elements are codoped, the enthalpy change is the largest, and the thermal stability is the best. It has the smallest bandgap, the most impurity energy levels, and the least energy required for electronic transitions. The 4f orbital electrons of the Ce atom and the 2p orbital electrons of C are the sources of impurity energy near the Fermi level. When the elements are codoped, more impurity energy levels are generated at the bottom of the conduction band and the top of the valence band. Its bandgap is reduced so conductivity is improved. From the charge density and population analysis, the number of free electrons of Ce atoms and C atoms is redistributed after codoping. It forms a Ce-C covalent bond to further increase the degree of commonality of electrons and enhance the metallicity. The conductivity analysis shows that both single-doped and codoped conductivity have been improved. When the elements are codoped, the conductivity is the largest, and the conductivity is the best.

scholarly journals Thermally stimulated oxygen desorption in Sr2FeMoO6-δ

2018 ◽  
Vol 4 (1) ◽  
pp. 1-5 ◽  
Author(s):  
Nikolay A. Kalanda
Keyword(s):  
Activation Energy ◽  
Oxygen Diffusion ◽  
Gas Flow ◽  
Oxygen Vacancies ◽  
Early Stage ◽  
Diffusion Activation Energy ◽  
Energy Calculation ◽  
Heating Rates ◽  
Oxygen Desorption ◽  
Diffusion Activation

Polycrystalline Sr2FeMoO6-δ specimens have been obtained by solid state synthesis from partially reduced SrFeO2,52 and SrMoO4 precursors. It has been shown that during oxygen desorption from the Sr2FeMoO6-δ compound in polythermal mode in a 5%H2/Ar gas flow at different heating rates, the oxygen index 6-δ depends on the heating rate and does not achieve saturation at T = 1420 K. Oxygen diffusion activation energy calculation using the Merzhanov method has shown that at an early stage of oxygen desorption from the Sr2FeMoO6-δ compound the oxygen diffusion activation energy is the lowest Еа = 76.7 kJ/mole at δ = 0.005. With an increase in the concentration of oxygen vacancies, the oxygen diffusion activation energy grows to Еа = 156.3 kJ/mole at δ = 0.06. It has been found that the dδ/dt = f (Т) and dδ/dt = f (δ) functions have a typical break which allows one to divide oxygen desorption in two process stages. It is hypothesized that an increase in the concentration of oxygen vacancies Vo•• leads to their mutual interaction followed by ordering in the Fe/Mo-01 crystallographic planes with the formation of various types of associations.

Investigation of hydrogen diffusion behavior in 12Cr2Mo1R(H) steel by electrochemical tests and first-principles calculation

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Xiang Qiu ◽  
Kun Zhang ◽  
Qin Kang ◽  
Yicheng Fan ◽  
Hongyu San ◽  
...  
Keyword(s):  
Activation Energy ◽  
Diffusion Coefficient ◽  
Hydrogen Atom ◽  
Hydrogen Embrittlement ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Content Type ◽  
Diffusion Behavior ◽  
Hydrogen Diffusion Coefficient

Purpose This paper aims to study the mechanism of hydrogen embrittlement in 12Cr2Mo1R(H) steel, which will help to provide valuable information for the subsequent hydrogen embrittlement research of this kind of steel, so as to optimize the processing technology and take more appropriate measures to prevent hydrogen damage. Design/methodology/approach The hydrogen diffusion coefficient of 12Cr2Mo1R(H) steel was measured by the hydrogen permeation technique of double electrolytic cells. Moreover, the influence of hydrogen traps in the material and experimental temperature on hydrogen diffusion behavior was discussed. The first-principles calculations based on density functional theory were used to study the occupancy of H atoms in the bcc-Fe cell, the diffusion path and the interaction with vacancy defects. Findings The results revealed that the logarithm of the hydrogen diffusion coefficient of the material has a linear relationship with the reciprocal of temperature and the activation energy of hydrogen atom diffusion in 12Cr2Mo1R(H) steel is 23.47 kJ/mol. H atoms stably exist in the nearly octahedral interstices in the crystal cell with vacancies. In addition, the solution of Cr/Mo alloy atom does not change the lowest energy path of H atom, but increases the diffusion activation energy of hydrogen atom, thus hindering the diffusion of hydrogen atom. Cr/Mo and vacancy have a synergistic effect on inhibiting the diffusion of H atoms in α-Fe. Originality/value This article combines experiments with first-principles calculations to explore the diffusion behavior of hydrogen in 12Cr2Mo1R(H) steel from the macroscopic and microscopic perspectives, which will help to establish a calculation model with complex defects in the future.

scholarly journals First Principles Predictions of Intrinsic Defects in Aluminum Arsenide, AlAs

2011 ◽  
Vol 1370 ◽  
Author(s):  
Peter A. Schultz
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Density Functional ◽  
Semiconductor Device ◽  
Energy Levels ◽  
Aluminum Arsenide ◽  
Functional Theory ◽  
Eigenvalue Gap ◽  
Rigorous Treatment ◽  
Simulation Results

ABSTRACTThe structures, energies, and energy levels of a comprehensive set of simple intrinsic point defects in aluminum arsenide are predicted using density functional theory (DFT). The calculations incorporate explicit and rigorous treatment of charged supercell boundary conditions. The predicted defect energy levels, computed as total energy differences, do not suffer from the DFT band gap problem, spanning the experimental gap despite the Kohn-Sham eigenvalue gap being much smaller than experiment. Defects in AlAs exhibit a surprising complexity—with a greater range of charge states, bistabilities, and multiple negative-U systems—that would be impossible to resolve with experiment alone. The simulation results can be used to populate defect physics models in III-V semiconductor device simulations with reliable quantities in those cases where experimental data is lacking, as in AlAs.

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