Hydrogen in ZnO revisited: Bond center versus antibonding site

2008 ◽  
Vol 78 (11) ◽  
Author(s):  
Xian-Bin Li ◽  
Sukit Limpijumnong ◽  
Wei Quan Tian ◽  
Hong-Bo Sun ◽  
S. B. Zhang
Keyword(s):  
Bond Center

EPR Experiments on Hydrogen-Implanted Silicon Crystals: Annealing Properties of Bond Center Hydrogen

1993 ◽  
Vol 143-147 ◽  
pp. 909-914 ◽  
Author(s):  
B. Bech Nielsen ◽  
K. Bonde Nielsen ◽  
J.R. Byberg
Keyword(s):  
Silicon Crystals ◽  
Bond Center ◽  
Epr Experiments

Theoretical Studies of Structure and Doping of Hydrogenated Amorphous Silicon

2011 ◽  
Vol 1321 ◽  
Author(s):  
Bin Cai ◽  
D. A. Drabold
Keyword(s):  
Amorphous Silicon ◽  
Hydrogenated Amorphous Silicon ◽  
Theoretical Studies ◽  
Defect States ◽  
High Impurity ◽  
Bond Center ◽  
B Doping ◽  
Hydrogenated Amorphous ◽  
Center Site

ABSTRACTIn a-Si:H, large concentrations of B or P (of order 1%) are required to dope the material, suggesting that doping mechanisms are very different than for the crystal for which much smaller concentrations are required. In this paper, we report simulations on B and P introduced into realistic models of a-Si:H and a-Si, with concentrations ranging from 1.6% to 12.5% of B or P in the amorphous host. The results indicate that tetrahedral B and P are effective doping configurations in a-Si, but high impurity concentrations introduce many defect states. For a-Si:H, we report that both B(3,1) and P(3,1) (B or P atom bonded with three Si atoms and one H atom) are effective doping configurations. We investigate H passivation in both cases. For both B and P, there exists a “hydrogen poison range” of order 6 Å for which H in a bond-center site can suppress doping. For B doping, nearby H prefers to stay at the bond-center of Si-Si, leaves B four-fold and neutralizes the doping configuration; for P doping, nearby H spoils the doping by inducing a reconstruction rendering initially tetrahedral P three-fold.

The Structure of the Boron-Hydrogen Complex in Silicon

1987 ◽  
Vol 104 ◽  
Author(s):  
A. D. Marwick ◽  
G. S. Oehrlein ◽  
J. H. Barrett ◽  
N. M Johnson
Keyword(s):  
Monte Carlo ◽  
Hydrogen Atom ◽  
Monte Carlo Simulations ◽  
Boron Atom ◽  
Small Proportion ◽  
Crystalline Silicon ◽  
Hydrogen Atoms ◽  
Substitutional Site ◽  
Bond Center ◽  
Center Site

ABSTRACTChanneling and lattice location has been used to investigate the structure of the boron-hydrogen complex in crystalline silicon. The positions of both the boron and hydrogen atoms have been determined. The results are compared with Monte-Carlo simulations. The boron atom in the B-H pair is found to be displaced from a substitutional site by 0.28±0.03Å, while the hydrogen atom is predominantly at a bond-center site, with a small proportion in a back-bonded position.

Channeling Measurements on Deuterium Implanted Silicon

1985 ◽  
Vol 59 ◽  
Author(s):  
B. Bech Nielsen
Keyword(s):  
Nuclear Reaction ◽  
Tetrahedral Site ◽  
Lattice Location ◽  
Temperature Range ◽  
Bond Center ◽  
Ion Implanted

ABSTRACTThe channeling technique has been used to study the lattice location of deuterium ion-implanted into silicon. Compared to earlier measurements by Picraux and Vook, the temperature range has been extended from 30 to 500 K, and the dose has been decreased down to ≃ 8 × 1014 D/cm2. The implantation was performed at 30 K gnd at an energy of 10 keV. The channeling analysis was done using the d(3 He,p)4 He nuclear reaction. Angular scans were measured along the <100>, <110>, <111> axis and the {100}, {110}, {111} planes, Experiments were carried out on the implanted sample (30K) and after annealing to 200 and 500 K. In the as-implanted sample, 80% of the deuterium is located close to the bond center, whereas the remaining 20% is placed at the tetrahedral site. The deuterium sites change after annealing to 200 and 50OK, and the nature of these annealings stages will be discussed.

Electronic Structure and Hyperfine Parameters for Hydrogen and Muonium in Silicon

1989 ◽  
Vol 163 ◽  
Author(s):  
Chris G. Van De Walle
Keyword(s):  
Spin Density ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Muon Spin ◽  
Spin Rotation ◽  
Muon Spin Rotation ◽  
Hyperfine Parameters ◽  
Bond Center ◽  
Center Site

AbstractFirst-principles spin-density-functional calculations are used to evaluate hyperfine and superhyperfine parameters for hydrogen and muonium at various sites in the Si lattice. The results can be directly compared with values from muon-spin-rotation experiments, leading to an unambiguous identification of “anomalous muonium” with the bond-center site. The agreement found in this case instills confidence in the general use of spin-density-functional calculations for predicting hyperfine parameters of defects.

Vibrational Lifetime of Bond-Center Hydrogen in Crystalline Silicon

2000 ◽  
Vol 85 (7) ◽  
pp. 1452-1455 ◽  
Author(s):  
M. Budde ◽  
G. Lüpke ◽  
C. Parks Cheney ◽  
N. H. Tolk ◽  
L. C. Feldman
Keyword(s):  
Crystalline Silicon ◽  
Bond Center

Interface Defects in n-Type 3C-SiC/SiO2: An EPR Study of Oxidized Porous Silicon Carbide Single Crystals

2005 ◽  
Vol 483-485 ◽  
pp. 273-276 ◽  
Author(s):  
Hans Jürgen von Bardeleben ◽  
J.L. Cantin ◽  
L. Ke ◽  
Y. Shishkin ◽  
Robert P. Devaty ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Carbon Atom ◽  
Spin Hamiltonian ◽  
Dangling Bond ◽  
Interface Defects ◽  
X Band ◽  
Interface Defect ◽  
Bond Center ◽  
Oxidized Porous Silicon ◽  
Hamiltonian Parameters

The defects at the 3C-SiC/SiO2 interface have been studied by X-band EPR spectroscopy in oxidized porous 3C-SiC. One interface defect is detected; its spin Hamiltonian parameters, spin S=1/2, C3V symmetry, g//=2.00238 and g⊥=2.00317, central hyperfine interaction (CHF) with one carbon atom and AB//[001]=48G and superhyperfine (SHF) interaction with three equivalent Si neighbour atoms and TB//[001]=12.4G, allow us to attribute the center to a sp3 coordinated carbon dangling bond center, PbC.

Localization of Hydrogen in B and in Doped Silicon by ion Channeling and PAC

1987 ◽  
Vol 104 ◽  
Author(s):  
Th. Wichert ◽  
H. Skudlik ◽  
H. -D. Carstanjen ◽  
T. Enders ◽  
M. Deicher ◽  
...  
Keyword(s):  
Low Temperatures ◽  
Lattice Site ◽  
Ion Beam ◽  
Tetrahedral Site ◽  
Ion Channeling ◽  
Pac Technique ◽  
Doped Silicon ◽  
Bond Center ◽  
Silicon Doped ◽  
Center Site

ABSTRACTThe lattice site of H/D atoms in silicon doped with B and 111In atoms is investigated using the ion channeling and perturbed γγ angular correlation (PAC) technique. The results indicate that at 295 K the antibonding site is occupied by H/D and that this site is easily transformed into a near tetrahedral site under the influence of an analyzing ion beam. Based on PAC results, the population of a second site, possibly a bond-center site, is expected at low temperatures.

Hydrogen in Crystalline Silicon under Compression and Tension

1989 ◽  
Vol 163 ◽  
Author(s):  
C.S. Nichols ◽  
D.R. Clarke
Keyword(s):  
Tensile Stress ◽  
Charge State ◽  
First Principles ◽  
Crystalline Silicon ◽  
Hydrogen Charge ◽  
Interstitial Site ◽  
Crystalline Lattice ◽  
Bond Center ◽  
Crack Tips ◽  
Center Site

AbstractThe behavior of hydrogen in crystalline silicon (c-Si) containing regions of compressive or tensile stress is important for understanding the solute’s interaction with dislocations, grain boundaries, and crack tips. A series of first-principles total-energy calculations probing the stable site for hydrogen as a function of its charge state, the Fermi level position, and the crystalline lattice constant has been performed. We find that the stable site for hydrogen depends critically on both pressure and on the hydrogen charge state. Furthermore, hydrogen is predicted to undergo a transition from an interstitial site to the bond-center site as a function of pressure.

Effect of energetic ions on the stability of bond-center hydrogen in silicon

2007 ◽  
Vol 75 (23) ◽  
Author(s):  
S. V. S. Nageswara Rao ◽  
S. K. Dixit ◽  
G. Lüpke ◽  
N. H. Tolk ◽  
L. C. Feldman
Keyword(s):  
Energetic Ions ◽  
Bond Center ◽  
The Stability
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