Theoretical investigation of extended defects in group-III nitrides

Wright, A F

Title: Theoretical investigation of extended defects in group-III nitrides

Full Record
Other Related Research

Abstract

The authors have investigated two types of extended defects commonly found in AlN, GaN and InN films using density-functional techniques. First, basal-plane stacking faults have been studied for all three compounds. Stacking-fault energies were found to be largest in AlN and smallest in GaN consistent with density-functional results for their wurtzite/zinc-blende energy differences. In addition, the 4H and 6H structures were found to have lower energies than zinc blende for all three compounds. Secondly, the authors have investigated the electronic structure and formation energy for an edge dislocation in AlN. The full-core dislocation structure was found to have a filled electronic level approximately 0.55 eV above the valence-band edge and an empty level 1.4 eV below the conduction-band edge. An open-core structure was found to have filled and empty electronic levels closer to the middle of the energy gap. Formation energies for these two geometries suggest that the full-core structure would be expected to form in p-type material whereas both are expected in n-type material.

Authors:

Wright, A F ^[1]

Sandia National Labs., Albuquerque, NM (United States). Semiconductor Material and Device Sciences Dept.

Publication Date:: Mon Dec 01 00:00:00 EST 1997

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE Assistant Secretary for Human Resources and Administration, Washington, DC (United States)

OSTI Identifier:: 563177

Report Number(s):: SAND-97-3142C; CONF-971201-
ON: DE98001702; BR: YN0100000; TRN: AHC29803%%14

DOE Contract Number:: AC04-94AL85000

Resource Type:: Conference

Resource Relation:: Conference: 1997 fall meeting of the Materials Research Society, Boston, MA (United States), 1-5 Dec 1997; Other Information: PBD: [1997]

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; ALUMINIUM NITRIDES; GALLIUM NITRIDES; INDIUM NITRIDES; STACKING FAULTS; EDGE DISLOCATIONS; ELECTRONIC STRUCTURE; SEMICONDUCTOR MATERIALS

Citation Formats


                    Wright, A F. Theoretical investigation of extended defects in group-III nitrides.  United States: N. p., 1997. 
        Web.

Copy to clipboard


                    Wright, A F. Theoretical investigation of extended defects in group-III nitrides.  United States.

Copy to clipboard


                    Wright, A F. 1997.  
        "Theoretical investigation of extended defects in group-III nitrides".  United States.  https://www.osti.gov/servlets/purl/563177.

Copy to clipboard


                    
@article{osti_563177,

  title        = {Theoretical investigation of extended defects in group-III nitrides},

  author       = {Wright, A F},

  abstractNote = {The authors have investigated two types of extended defects commonly found in AlN, GaN and InN films using density-functional techniques. First, basal-plane stacking faults have been studied for all three compounds. Stacking-fault energies were found to be largest in AlN and smallest in GaN consistent with density-functional results for their wurtzite/zinc-blende energy differences. In addition, the 4H and 6H structures were found to have lower energies than zinc blende for all three compounds. Secondly, the authors have investigated the electronic structure and formation energy for an edge dislocation in AlN. The full-core dislocation structure was found to have a filled electronic level approximately 0.55 eV above the valence-band edge and an empty level 1.4 eV below the conduction-band edge. An open-core structure was found to have filled and empty electronic levels closer to the middle of the energy gap. Formation energies for these two geometries suggest that the full-core structure would be expected to form in p-type material whereas both are expected in n-type material.},

  doi          = {},

  url          = {https://www.osti.gov/biblio/563177},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Dec 01 00:00:00 EST 1997},

  month        = {Mon Dec 01 00:00:00 EST 1997}

}

Copy to clipboard

Conference:

View Conference (0.78 MB)

Other availability

Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

Basal-plane stacking faults and polymorphism in AlN, GaN, and InN

Journal Article Wright, A - Journal of Applied Physics

Energies of basal-plane stacking faults in wurtzite AlN, GaN, and InN are determined using a one-dimensional Ising-type model incorporating effective layer{endash}layer interactions obtained from density-functional-theory calculations. Stacking-fault energies are found to be largest for AlN and smallest for GaN consistent with density-functional results for the wurtzite/zinc-blende energy differences. Estimates are also given for stacking-fault energies in the zinc-blende structure. The values are negative, consistent with observations that nominal zinc-blende films typically contain large numbers of stacking faults. A related result is that hexagonal structures with stacking sequences repeating after four and six bilayers have lower energies than zinc-blende for allmore »« less
https://doi.org/10.1063/1.366393
Nanostructural and electronic properties of polytypes in InN nanocolumns

Journal Article Kioseoglou, J.; Koukoula, T.; Komninou, Ph.; ... - Journal of Applied Physics

Transmission electron microscopy techniques and density functional theory calculations were employed to investigate the nanostructural and electronic properties of InN polytypes observed in InN nanocolumns, grown on Si(111) by molecular beam epitaxy. Moiré fringes and alternating hexagonal and cubic lattice stacking sequences along the c-axis, observed among the wurtzite layers, implied the presence of different structures embedded in the basic 2H structure of the nanocolumns. Quantitative electron diffraction analysis and high-resolution image simulations verified the coexistence of the wurtzite structure with the 4H, 6H, and the 3C zinc-blende structural polytypes. Total energies calculations established the 2H wurtzite structure as themore »« less
https://doi.org/10.1063/1.4818517
Elastic constants and related properties of tetrahedrally bonded BN, AlN, GaN, and InN

Journal Article Kim, K; Lambrecht, W; Segall, B - Physical Review, B: Condensed Matter

Results of first-principles full-potential linear muffin-tin orbital calculations of elastic constants and related structural and electronic properties of BN, AlN, GaN, and InN in both zinc-blende and wurtzite structures are presented. Results include all equilibrium lattice constants, bulk moduli, TO-phonon frequencies at {Gamma}, their mode Gr{umlt u}neisen parameters, full set of cubic elastic constants, and deformation potentials. Elastic constants for the wurtzite crystals are obtained from those calculated for zinc blende by Martin`s transformation method. The components related to strains along the {ital c} axis ({ital C}{sub 13} and {ital C}{sub 33}) are found to be less accurate than themore »« less
https://doi.org/10.1103/PhysRevB.53.16310
Quasiparticle band structures of short-period superlattices and ordered alloys of AlN and GaN

Journal Article Rubio, A; Corkill, J; Cohen, M - Physical Review, B: Condensed Matter; (United States)

Quasiparticle band structures of short-period superlattices and ordered alloys of AlN and GaN are calculated using the [ital GW] approximation. The calculated gaps range from 3.1 eV to 5.8 eV. Two types of structural materials are studied: zinc-blende superlattices in the (111) direction and hexagonal wurtzite superlattices and ordered alloys in the (001) direction. Comparisons between band structures of these materials using folding of Brillouin zone points and the transition from an indirect to direct gap semiconductor in the zinc-blende compounds are discussed. All of the wurtzite structures studied are found to have direct band gaps with values between 3.5more »« less
https://doi.org/10.1103/PhysRevB.49.1952
Valence band splittings and band offsets of AlN, GaN, and InN

Journal Article Wei, S; Zunger, A - Applied Physics Letters

First-principles electronic structure calculations on wurtzite AlN, GaN, and InN reveal crystal-field splitting parameters {Delta}{sub CF} of {minus}217, 42, and 41 meV, respectively, and spin{endash}orbit splitting parameters {Delta}{sub 0} of 19, 13, and 1 meV, respectively. In the zinc blende structure {Delta}{sub CF}{equivalent_to}0 and {Delta}{sub 0} are 19, 15, and 6 meV, respectively. The unstrained AlN/GaN, GaN/InN, and AlN/InN valence band offsets for the wurtzite (zinc blende) materials are 0.81 (0.84), 0.48 (0.26), and 1.25 (1.04) eV, respectively. The trends in these spectroscopic quantities are discussed and recent experimental findings are analyzed in light of these predictions. {copyright} {ital 1996more » American Institute of Physics.}« less
https://doi.org/10.1063/1.117689

Similar Records