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Title: Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1324495
Grant/Contract Number:
FG02-08ER46550
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 11; Related Information: CHORUS Timestamp: 2017-06-24 18:48:49; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Nery, Jean Paul, and Allen, Philip B. Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.115135.
Nery, Jean Paul, & Allen, Philip B. Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN. United States. doi:10.1103/PhysRevB.94.115135.
Nery, Jean Paul, and Allen, Philip B. Wed . "Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN". United States. doi:10.1103/PhysRevB.94.115135.
@article{osti_1324495,
title = {Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN},
author = {Nery, Jean Paul and Allen, Philip B.},
abstractNote = {},
doi = {10.1103/PhysRevB.94.115135},
journal = {Physical Review B},
number = 11,
volume = 94,
place = {United States},
year = {Wed Sep 14 00:00:00 EDT 2016},
month = {Wed Sep 14 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.94.115135

Citation Metrics:
Cited by: 6works
Citation information provided by
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  • Charge-state calculations based on density-functional theory are used to study the formation energy of hydrogen in wurtzite and zinc-blende GaN as a function of Fermi level Comparison of these results reveals notable differences including a 0.56 eV lower formation energy for H2 in wurtzite, and different configurations for H2 and H- in the two crystal structures. Furthermore, H+ is found to be equally stable at bond-centered and anti-bonding sites in wurtzite, whereas it is unstable at a bond-centered site in zinc blende. These differences are due to distinct features of the two crystal structures including: the lower symmetry of wurtzitemore » which provides a wider selection of bonding sites for H+, and the existence of extended three-fold symmetric channels oriented along the c-axis in wurtzite which provide more favorable bonding configurations for H2 and H-.N-H+ stretch-mode vibration frequencies, clustering of ?3+ in p-type material, and diffusion barriers for H" are also investigated in wurtzite GaN. A diffusion barrier of 1.6 eV is found for H- in wurtzite GaN, significantly lower than a previous estimate, and a tendency for H+ clustering in p-type material is found.« less
  • Charge-state calculations based on density-functional theory are used to study the formation energy of hydrogen in wurtzite and zinc-blende GaN as a function of Fermi level. Comparison of these results reveals notable differences including a 0.56 eV lower formation energy for H{sub 2} in wurtzite, and different configurations for H{sub 2} and H{sup {minus}} in the two crystal structures. Furthermore, H{sup +} is found to be equally stable at bond-centered and antibonding sites in wurtzite, whereas it is unstable at a bond-centered site in zinc blende. N-H{sup +} stretch-mode vibration frequencies, clustering of H{sup +} in {ital p}-type material, andmore » diffusion barriers for H{sup {minus}} are investigated in wurtzite GaN. A diffusion barrier of 1.6 eV is found for H{sup {minus}} in wurtzite GaN, significantly lower than a previous estimate, and a tendency for H{sup +} clustering in {ital p}-type material is found. {copyright} {ital 1999} {ital The American Physical Society}« less
  • New electron wave functions at the center of the Brillouin zone are given for the valence and conduction bands of semiconductor crystals with diamond and zinc-blende lattice symmetries. They are analyzed in the absence of spin-orbit coupling and take into account the lack of inversion symmetry in zinc-blende lattices compared to diamond ones. For this reason, our wave functions differ from the traditionally used ones. In particular, for zinc-blende symmetry crystals, they provide nonvanishing intravalence band matrix elements of momentum p in accordance with group theory selection rules.
  • Calculations of the high-field electronic transport properties of bulk zinc-blende and wurtzite phase gallium nitride are presented focusing particularly on the electron initiated impact ionization rate. The calculations are performed using ensemble Monte Carlo simulations, which include the full details of the band structure derived from an empirical pseudopotential method. The model also includes the numerically generated electron impact ionization transition rate, calculated based on the pseudopotential band structures for both crystallographic phases. The electron initiated impact ionization coefficients are calculated as a function of the applied electric field. The electron distribution is found to be cooler and the ionizationmore » coefficients are calculated to be lower in the wurtzite phase as compared to zinc-blende gallium nitride at compatable electric-field strengths. The higher electron energies and the resulting larger impact ionization coefficients in zinc-blende gallium nitride are believed to result from the combined effects of a lower density of states and phonon scattering rate for energies near and below 3 eV above the conduction-band minimum, and a somewhat higher ionization transition rate compared to the wurtzite phase. The nature of the impact ionization threshold in both phases of gallium nitride is predicted to be soft. Although there is considerable uncertainty in the knowledge of the scattering rates and the band structure at high energies which lead to uncertainty in the Monte Carlo calculations, the results presented provide a first estimate of what the electron initiated impact ionization rate in GaN can be expected to be. {copyright} {ital 1997 American Institute of Physics.}« less