First-principles prediction of the structural and electronic properties of GaxY1−xN compounds

Cherchab, Youcef; Azzouz, Mohamed; González‐Hernández, Rafael; Talbi, Khedija

doi:10.1016/j.commatsci.2014.08.021

Cited by 15 publications

(13 citation statements)

References 52 publications

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“…Rare earth (RE) nitrides (ScN, YN, and LuN) are semiconductors with indirect band gaps (E Γ−X g ) in a range from 0.9 to 1.3 eV [1][2][3][4][5][6]. Their ground state phase is the rock salt structure in contrast to the zinc-blende phase, which is generally adopted by III-V semiconductors and wurtzite structure characteristic for group III nitrides [7].…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides

Winiarski

2020

Materials

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Lattice parameters and electronic properties of RE1−xAxN alloys, where RE = Sc, Y, Lu and A = Al, Ga, and In, have been derived from first principles. The materials are expected to exhibit a linear decrease in cubic lattice parameters and a tendency to a linear increase in band gaps as a function of composition. These effects are connected with a strong mismatch between ionic radii of the RE and group III elements, which leads to chemical pressure in the mixed RE and group III nitrides. The electronic structures of such systems are complex, i.e., some contributions of the d- and p-type states, coming from RE and A ions, respectively, are present in their valence band regions. The findings discussed in this work may encourage further experimental efforts of band gap engineering in RE-based nitrides via doping with group III elements.

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Section: Introductionmentioning

confidence: 99%

Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides

Winiarski

2020

Materials

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“…Such alloys exhibit a linear dependence of E g on composition, which differentiates them from group III nitride alloys 8 . The density functional theory (DFT) based investigations of electronic structures of Sc-and Y-doped AlN and GaN considered the WZ and zinc blende (ZB) type systems as candidate materials for applications in optoelectronics [9][10][11][12][13][14][15][16] .…”

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confidence: 99%

Crystal structure of rare earth and group III nitride alloys by ab initio calculations

Winiarski

Kowalska

2020

Sci Rep

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The ground state phases of ternary alloys of rare earth and group III nitride semiconductors have been investigated within the density functional theory. The most energetically favorable crystal phases among possible cubic and hexagonal structures, i.e., the rock salt, zinc blende, wurtzite, and hexagonal BN, were determined. The type of a unit cell and the lattice parameters of the materials are presented as a function of their composition. Furthermore, effects of strain on ground states of group III and rare earth nitride materials are discussed. The findings presented in this work discloses the wurtzite type materials as being stable with relatively low contents of rare earth elements. It is expected that the wurtzite phase will be very persistent only in the La-based systems. Nevertheless, the two-dimensional hexagonal atomic layers are revealed as being a metastable phase for all alloys studied. This finding supports the conclusion of previous experimental reports for Sc-doped GaN systems that the presence of rare earth ions in group III nitride materials leads to flattening of the wurtzite type layers.

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“…Moreover, the increase interest in those YGaN and YN/GaN systems has motivated first principles studies, with the studies showing that Ga x Y 1Àx N alloys display a stable wurzite-like structure between moderate and high Ga concentrations [21]. It has been also reported a modulation in the band gap only by increasing the Ga content [21]. It has been showed that 4d transition-metal doped GaN nanotubes exhibit an important structural distortion at the impurity vicinities, in particular; Y-doped GaN nanotubes have a semiconductor behavior [22].…”

Section: Introductionmentioning

confidence: 99%

“…Since InGaN alloys have been already grown and proposed for applications in photovoltaic devices [9], it is expected that YN may have a similar behavior when alloying or forming heterostructures with GaN. Moreover, the increase interest in those YGaN and YN/GaN systems has motivated first principles studies, with the studies showing that Ga x Y 1Àx N alloys display a stable wurzite-like structure between moderate and high Ga concentrations [21]. It has been also reported a modulation in the band gap only by increasing the Ga content [21].…”

Section: Introductionmentioning

confidence: 99%