Structure cristalline du monoséléniure d'indium InSe

Likforman, A.; Carré, D.; Etienne, J.; Bachet, B.

doi:10.1107/s0567740875005006

Cited by 120 publications

(34 citation statements)

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“…While in its bulk form InSe [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36] is a direct gap semiconductor 37 , its electronic structure undergoes significant changes upon exfoliation to few-layer or monolayer thickness, with particularly interesting optical properties observed in recent experiments 1,38 . Density functional theory (DFT) calculations for single layer crystals of InSe 39,40 predict a large increase in the band gap as compared to bulk crystals, with the valence band maximum slightly shifted from the Γ point.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of two-dimensional InSe from a DFT-parametrized tight-binding model

2016

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We present a tight-binding (TB) model and k · p theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all s and p valence orbitals on both indium and selenium atoms, with tight-binding parameters obtained from fitting to independently computed density functional theory (DFT) band structures for mono-and bilayer InSe. For the valence and conduction band edges of few-layer InSe, which appear to be in the vicinity of the Γ point, we calculate the absorption coefficient for the principal optical transitions as a function of the number of layers, N . We find a strong dependence on N of the principal optical transition energies, selection rules, and optical oscillation strengths, in agreement with recent observations 1 . Also, we find that the conduction band electrons are relatively light (m ∝ 0.14 − 0.18me), in contrast to an almost flat, and slightly inverted, dispersion of valence band holes near the Γ-point, which is found for up to N ∝ 6.

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Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of two-dimensional InSe from a DFT-parametrized tight-binding model

2016

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“…Generally, this fact promotes the existence of polytypes with different stacking sequences, as is observed in InSe and GaSe. 8,9 Nevertheless, no polytypism seems to occur in GaTe, as is suggested by the absence of conjugate modes in Ramanscattering and infrared-absorption measurements. 10 The whole structure gives rise to fourfold coordination for the Ga atoms, with three Te and one Ga atoms, and to threefold coordination for the Te with Ga atoms.…”

Section: Introductionmentioning

confidence: 99%

Angle-resolved photoemission study and first-principles calculation of the electronic structure of GaTe

et al. 2002

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The electronic band structure of GaTe has been calculated by numerical atomic orbitals densityfunctional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin zone has been determined experimentally by angle-resolved photoelectron spectroscopy. Along these directions, the calculated valence-band structure is in good concordance with the valence-band dispersion obtained by these measurements. It has been established that GaTe is a direct-gap semiconductor with the band gap located at the Z point, that is, at Brillouin zone border in the direction perpendicular to the layers. The valence-band maximum shows a marked p-like behavior, with a pronounced anion contribution. The conduction band minimum arises from states with a comparable s-p-cation and p-anion orbital contribution. Spinorbit interaction appears to specially alter dispersion and binding energy of states of the topmost valence bands lying at Γ. By spin-orbit, it is favored hybridization of the topmost pz-valence band with deeper and flatter px-py bands and the valence-band minimum at Γ is raised towards the Fermi level since it appears to be determined by the shifted up px-py bands.

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“…The atomic parameters published by Likforman et al (1975) were the starting point for full-matrix least-squares refinements based on F 2, with o2(Fo2 ) as weights and scattering factors (including anomalous dispersion) for neutral In and Se atoms from International Tables for X-ray Crystallography (1974).…”

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confidence: 99%

“…The interatomic distances found by us and by Likforman et al (1975) are compared in Table 4. * The bond angles are given in Table 5.…”

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confidence: 99%

Refinement of the 3R γ-indium monoselenide structure type

Rigoult¹,

Rimsky²,

Kühn³

1980

Acta Crystallogr B Struct Crystallogr Cryst Chem

110

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Structure cristalline du monoséléniure d'indium InSe

Cited by 120 publications

References 0 publications

Electronic and optical properties of two-dimensional InSe from a DFT-parametrized tight-binding model

Electronic and optical properties of two-dimensional InSe from a DFT-parametrized tight-binding model

Angle-resolved photoemission study and first-principles calculation of the electronic structure of GaTe

Refinement of the 3R γ-indium monoselenide structure type

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