Hybrid functional study of hydrogen passivation in carbon-oxygen related defect complexes in silicon

2019 ◽  
Vol 572 ◽  
pp. 238-241 ◽  
Author(s):  
A. Abdurrazaq ◽  
W.E. Meyer
Keyword(s):  
Functional Study ◽  
Hydrogen Passivation ◽  
Hybrid Functional ◽  
Defect Complexes ◽  
Oxygen Related Defect ◽  
Related Defect

scholarly journals Extended Defects in GaN: a Theoretical Study

1999 ◽  
Vol 4 (S1) ◽  
pp. 250-256 ◽  
Author(s):  
J. Elsner ◽  
Th. Frauenheim ◽  
M. Haugk ◽  
R. Gutierrez ◽  
R. Jones ◽  
...  
Keyword(s):  
Density Functional ◽  
Extended Defects ◽  
Functional Theory ◽  
Screw Dislocations ◽  
Defect Complexes ◽  
Oxygen Related Defect ◽  
Domain Boundaries ◽  
Related Defect ◽  
Image Position ◽  
Edge Dislocations

We present density–functional theory studies for a variety of surfaces and extended defects in GaN. According to previous theoretical studies1{100} type surfaces are electrically inactive. They play an important role in GaN since similar configurations occur at open–core screw dislocations and nanopipes as well as at the core of threading edge dislocations. Domain boundaries are found to consist of four–fold coordinated atoms and are also found to be electrically inactive. Thus, except for full–core screw dislocations which possess heavily strained bonds all investigated extended defects do not induce deep states into the band–gap. However, electrically active impurities in particular gallium vacancies and oxygen related defect complexes are found to be trapped at the stress field of the extended defects.

Extended Defects in GaN: a Theoretical Study

1998 ◽  
Vol 537 ◽  
Author(s):  
J. Eisner ◽  
Th. Frauenheim ◽  
M. Haugk ◽  
R. Gutierrez ◽  
R. Jones ◽  
...  
Keyword(s):  
Density Functional ◽  
Extended Defects ◽  
Functional Theory ◽  
Screw Dislocations ◽  
Defect Complexes ◽  
Oxygen Related Defect ◽  
Domain Boundaries ◽  
Related Defect ◽  
Edge Dislocations ◽  
Open Core

AbstractWe present density-functional theory studies for a variety of surfaces and extended defects in GaN. According to previous theoretical studies {1010} type surfaces are electrically inactive. They play an important role in GaN since similar configurations occur at open-core screw dislocations and nanopipes as well as at the core of threading edge dislocations. Domain boundaries are found to consist of four-fold coordinated atoms and are also found to be electrically inactive. Thus, except for full-core screw dislocations which possess heavily strained bonds all investigated extended defects do not induce deep states into the band-gap. However, electrically active impurities in particular gallium vacancies and oxygen related defect complexes are found to be trapped at the stress field of the extended defects.

Concentration of point defects in wurtzite AlN: A hybrid functional study

2012 ◽  
Vol 98 (3) ◽  
pp. 36003 ◽  
Author(s):  
Leonardo Silvestri ◽  
Kerry Dunn ◽  
Steven Prawer ◽  
François Ladouceur
Keyword(s):  
Point Defects ◽  
Functional Study ◽  
Hybrid Functional

Hydrogen in Crystalline Silicon

1985 ◽  
Vol 59 ◽  
Author(s):  
S. J. Pearton
Keyword(s):  
Low Temperatures ◽  
Atomic Hydrogen ◽  
Crystalline Silicon ◽  
Deep Level ◽  
Surface Damage ◽  
Defect Complexes ◽  
Microscopic Models ◽  
Related Defect ◽  
Shallow Acceptors ◽  
Technological Interest

ABSTRACTThe ability of hydrogen to migrate in crystalline Si at low temperatures (<400°C) and bond to a variety of both shallow and deep level impurities, passivating their electrical activity, is of fundamental and technological interest. Recent results on the deactivation of the shallow acceptors in Si are compared with similar experiments in other semiconductors, microscopic models are proposed, and the implications for the states of hydrogen in the Si lattice at a variety of temperatures, and the diffusivity of some of these different states, is discussed. New results on the migration of atomic hydrogen under electronic stimulation are also detailed, along with a compendium of the deep levels in Si passivated by reaction with hydrogen. Surface damage by hydrogen-containing plasmas, and the infrared and electrical properties of H-related defect complexes are also reviewed.

scholarly journals Hybrid functional study of proper and improper multiferroics

2010 ◽  
Vol 12 (20) ◽  
pp. 5405 ◽  
Author(s):  
A. Stroppa ◽  
S. Picozzi
Keyword(s):  
Functional Study ◽  
Hybrid Functional

Native point defects inLaAlO3: A hybrid functional study

2013 ◽  
Vol 88 (21) ◽  
Author(s):  
Minseok Choi ◽  
Anderson Janotti ◽  
Chris G. Van de Walle
Keyword(s):  
Point Defects ◽  
Functional Study ◽  
Hybrid Functional ◽  
Native Point Defects

Exciton and Defect Photoluminescence Signatures in Single Crystal Rubrene

2006 ◽  
Vol 965 ◽  
Author(s):  
Oleg Mitrofanov ◽  
David V Lang ◽  
Christian Kloc ◽  
Theo Siegrist ◽  
Woo-Young So ◽  
...  
Keyword(s):  
Radiative Recombination ◽  
Photoluminescence Spectra ◽  
Photoluminescence Band ◽  
Exciton Dissociation ◽  
Acceptor Center ◽  
Oxygen Related Defect ◽  
Recombination Processes ◽  
Photo Conductivity ◽  
Exciton Recombination ◽  
Related Defect

ABSTRACTRadiative recombination processes provide valuable information about exciton dynamics and allow detection of defects in rubrene crystals. We demonstrate that the photoluminescence spectra of crystalline rubrene reflect exciton dissociation through oxygen-related defects in addition to the direct exciton recombination. The defect-assisted exciton dissociation results in a well-defined photoluminescence band. These defects play an important role in charge transport. Dark- and photo-conductivity is higher in rubrene crystals with a large density of the defects. The observations strongly suggest that the oxygen-related defect forms a bandgap state and acts as an acceptor center in crystalline rubrene.

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