Energetics and kinetics of native point defects in Ga<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>Se<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>from first principles

Huang, Guo Jie; Wirth, Brian D.

doi:10.1103/physrevb.88.085203

Cited by 4 publications

(5 citation statements)

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“…Generally speaking, point defects can introduce new defect associated energy states between the forbidden band gap, or introduce resonant states in the valence or conduction band areas. 18 For a sufficiently large supercell, the valence band maximum 12). In the energy gap region an additional band is created due to hybridization of the mentioned orbitals.…”

Section: Resultsmentioning

confidence: 99%

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Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag₂In₂SiSe₆and Ag₂In₂GeSe₆crystals

et al. 2014

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Section: Resultsmentioning

confidence: 99%

“…Defects and, in particular, vacancy formation in binary systems have been studied theoretically in many works [15][16][17][18][19] but imperfections occurring in the ternary system have been less studied theoretically. [20][21][22] Moreover, most of the tested materials are oxides which contain neutral oxygen vacancies.…”

Section: Introductionmentioning

confidence: 99%

Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag₂In₂SiSe₆and Ag₂In₂GeSe₆crystals

et al. 2014

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“…The allowed chemical potential range of Y and O is determined using the same method described by Zheng et al [27], which is commonly used in the literature [43]. According to the phase diagram of YO [44], at 0 K, it seems reasonable that chemical potentials are limited by yttrium metal and O 2 gas.…”

Section: Calculational Methods and Modelsmentioning

confidence: 99%

“…It seems the difference is mainly induced by the adopted potential alignment correction by Silva et al [26], which was not explicitly reported. Potential alignment correction would disappear for a sufficiently large supercell, and tends to be unreliable for a small supercell [43], which we did not use.…”

Section: Hydrogen In Bulk Y 2 Omentioning

confidence: 99%

First-principles investigations of hydrogen trapping in Y₂O₃ and the Y₂O₃|bcc Fe interface

Huang¹,

Hu²,

Wirth³

2020

J. Phys.: Condens. Matter

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Based on first-principles calculations, the binding energy of hydrogen atom to Y 2 O 3 and Y 2 O 3 |bcc Fe interface (relative to bcc Fe side) with cube-on-cube orientation is at least 0.45 eV, if hydrogen substitutional is considered, or at least 0.26 eV if only hydrogen interstitial is considered. The calculated binding energies do not have a unique fixed value, because they are dependent on the interface structure, the Fermi level of Y 2 O 3 near the interface and the chemical potential of Y/O. Hydrogen substitutional is more stable than hydrogen interstitial near the interface for Fermi level around calculated Schottky barrier height (SBH) at equilibrium. The Y 2 O 3 particle interior can be an effective trapping site for hydrogen. Hydrogen interstitial, hydrogen substitutional and Y/O vacancy have a much lower energy near the interface than within the Y 2 O 3 particle, presumably due to image charge interaction related to their non-zero charge state. For neutral impurities or defects, the energy near interface and that far away from the interface are similar ( 0.1 eV difference) for a perfect coherent interface. The Y 2 O 3 |bcc Fe interface should provide effective trapping sites for hydrogen atoms in oxide dispersion strengthened (ODS) steels.

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“…The high pressure and temperature diffraction data collected for Ga 2 SeTe 2 suggest that the arrangement of stoichiometric vacancy defect structures plays a role in the stability of crystal structure under an applied pressure. Recent theoretical work on the structure of Ga 2 Se 3 has shown that its β-phase, comprised of a monoclinic crystal with an ordered zig-zag line vacancy superstructure, is the most energetically stable [17][18][19]. We perform density functional theory (DFT) calculations to examine the relationship between vacancy configuration and crystal stability under hydrostatic pressure using the Vienna ab initio simulation package (VASP) utilizing the local density approximation (LDA) and the generalizedgradient approximation (GGAPBE) [20][21][22].…”

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The role of stoichiometric vacancy periodicity in pressure-induced amorphization of the Ga2SeTe2 semiconductor alloy

Abdul-Jabbar

Kalkan

Huang

et al. 2014

Applied Physics Letters

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We observe that pressure-induced amorphization of Ga 2 SeTe 2 (a III-VI semiconductor) is directly influenced by the periodicity of its intrinsic defect structures.Specimens with periodic and semi-periodic two-dimensional vacancy structures become amorphous around 10-11 GPa in contrast to those with aperiodic structures, which amorphize around 7-8 GPa. The result is a notable instance of altering material phase-change properties via rearrangement of stoichiometric vacancies as opposed to adjusting their concentrations. Based on our experimental findings, we posit that periodic two-dimensional vacancy structures in Ga 2 SeTe 2 provide an energetically preferred crystal lattice that is less prone to collapse under applied pressure. This is corroborated through first-principles electronic structure calculations, which demonstrate that the energy stability of III-VI structures under hydrostatic pressure is highly dependent on the configuration of intrinsic vacancies.

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Energetics and kinetics of native point defects in Ga2Se3from first principles

Cited by 4 publications

References 63 publications

Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag₂In₂SiSe₆and Ag₂In₂GeSe₆crystals

Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag₂In₂SiSe₆and Ag₂In₂GeSe₆crystals

First-principles investigations of hydrogen trapping in Y₂O₃ and the Y₂O₃|bcc Fe interface

The role of stoichiometric vacancy periodicity in pressure-induced amorphization of the Ga2SeTe2 semiconductor alloy

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Energetics and kinetics of native point defects in Ga2Se3from first principles

Cited by 4 publications

References 63 publications

Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag2In2SiSe6and Ag2In2GeSe6crystals

Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag2In2SiSe6and Ag2In2GeSe6crystals

First-principles investigations of hydrogen trapping in Y2O3 and the Y2O3|bcc Fe interface

The role of stoichiometric vacancy periodicity in pressure-induced amorphization of the Ga2SeTe2 semiconductor alloy

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Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag₂In₂SiSe₆and Ag₂In₂GeSe₆crystals

Manifestation of intrinsic defects in the band structures of quaternary chalcogenide Ag₂In₂SiSe₆and Ag₂In₂GeSe₆crystals

First-principles investigations of hydrogen trapping in Y₂O₃ and the Y₂O₃|bcc Fe interface