Theoretical study of Cl-related defect complexes in cubic SiC

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.

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A Theoretical Study of p-Type Doping of ZnO: Problems and Solutions

MRS Proceedings ◽

10.1557/proc-666-f2.6 ◽

2001 ◽

Vol 666 ◽

Cited By ~ 5

Author(s):

Yanfa Yan ◽

S.B. Zhang ◽

S.J. Pennycook ◽

S.T. Pantelides

Keyword(s):

Total Energy ◽

First Principles ◽

Theoretical Study ◽

Energy Calculations ◽

Defect Complexes ◽

New Approaches ◽

Impurity Defect ◽

Problems And Solutions ◽

P Type ◽

Made In

ABSTRACTWe present results of a comprehensive set of first-principles total-energy calculations of native and impurity-defect complexes in ZnO and use these results to elucidate the problems that occur in efforts to achieve p-type doping. The analysis naturally leads to new approaches that are likely to overcome the difficulties. The results provide detailed explanations of recent puzzling observations made in attempts to produce p-type ZnO.

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Theoretical study of defect complexes related with antisites in GaAs

Radiation Effects and Defects in Solids ◽

10.1080/10420159808220280 ◽

1998 ◽

Vol 146 (1-4) ◽

pp. 65-70

Author(s):

A. Fazzio ◽

A. Janotti ◽

R. Mota ◽

P. Piquini

Keyword(s):

Theoretical Study ◽

Defect Complexes

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Gas-phase anion exchange towards ZnO/ZnSe heterostructures with intensive visible light emission

Journal of Materials Chemistry C ◽

10.1039/c3tc32312a ◽

2014 ◽

Vol 2 (15) ◽

pp. 2793-2798 ◽

Cited By ~ 6

Author(s):

Yan Wang ◽

Meng-Xia Liu ◽

Tao Ling ◽

Cheng-Chun Tang ◽

Chun-Yi Zhi ◽

...

Keyword(s):

Visible Light ◽

Gas Phase ◽

Anion Exchange ◽

Light Emission ◽

Zno Nanorods ◽

Defect Complexes ◽

Related Defect ◽

Visible Light Emission

Gas-phase anion exchange was employed to convert ZnO nanorods into a ZnO/ZnSe heterostructure or pure ZnSe nanorods. The product showed intensive visible light emission, which was attributed to the VZn-related defect complexes in the ZnO core.

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Hydrogen related defect complexes in ZnO nanoparticles

Applied Physics Letters ◽

10.1063/1.3485049 ◽

2010 ◽

Vol 97 (9) ◽

pp. 091907 ◽

Cited By ~ 29

Author(s):

K. Senthilkumar ◽

M. Tokunaga ◽

H. Okamoto ◽

O. Senthilkumar ◽

Y. Fujita

Keyword(s):

Zno Nanoparticles ◽

Defect Complexes ◽

Related Defect

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Dissociation of H-related defect complexes in Mg-doped GaN

Physical Review B ◽

10.1103/physrevb.69.125210 ◽

2004 ◽

Vol 69 (12) ◽

Cited By ~ 47

Author(s):

O. Gelhausen ◽

M. R. Phillips ◽

E. M. Goldys ◽

T. Paskova ◽

B. Monemar ◽

...

Keyword(s):

Defect Complexes ◽

Related Defect ◽

Mg Doped

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Lithium–gold‐related defect complexes inn‐type crystalline silicon

Journal of Applied Physics ◽

10.1063/1.358668 ◽

1995 ◽

Vol 77 (7) ◽

pp. 3146-3154 ◽

Cited By ~ 10

Author(s):

Einar Ö. Sveinbjörnsson ◽

Sigurgeir Kristjansson ◽

Haflidi P. Gislason

Keyword(s):

Crystalline Silicon ◽

Defect Complexes ◽

Related Defect

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Theoretical Study of Native Defect Coiplexes in GaAs

MRS Proceedings ◽

10.1557/proc-46-105 ◽

1985 ◽

Vol 46 ◽

Author(s):

P.J. Lin-Chng ◽

Yuan Li

Keyword(s):

Theoretical Study ◽

Tight Binding ◽

Lattice Relaxation ◽

Antisite Defect ◽

Interaction Matrix ◽

Native Defect ◽

Matrix Elements ◽

Recursion Method ◽

Defect Complexes ◽

Realistic Interaction

AbstractA theoretical study of native defect complexes in GaAs is reported here. These calculations are based on tight-binding Hamiltonians and employ a large cluster recursion method to obtain the changes of local densities of states. A new description of the tight-binding matrix elements developed by us is used to take into account the lattice relaxation and to provide the interaction matrix elements between the antisite defect and its neigiitors. We have examined the complexes GaAsVGa, (VGa)2, VGaAsGaVGa, VGaAsGaVGa, AsGaVAs and VAsAsGaVAs. The results indicate that the use of realistic interaction between the antisite atom and its neighloors is essential to obtain an accurate result for the midgap state of the isolated antisite and that the GaAsVGa,AsGaVAs, (VGa)2 may be responsible for the A,D hole traps and the electron trap C as proposed recently by Zou et al. using a thermochemical model. Both VGaAsGaVGa and VGaAsGaVAs are found to produce states in the gap. It is not possible to exclude either of them as a candidate for the EL2 state. A detailed analysis of the states induced by the defect complexes is made.

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Extended Defects in GaN: a Theoretical Study

MRS Internet Journal of Nitride Semiconductor Research ◽

10.1557/s1092578300002544 ◽

1999 ◽

Vol 4 (S1) ◽

pp. 250-256 ◽

Cited By ~ 3

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.

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