Band offsets between ZnGeN<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>, GaN, ZnO, and ZnSnN<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>and their potential impact for solar cells

Punya, Atchara; Lambrecht, Walter R. L.

doi:10.1103/physrevb.88.075302

Cited by 93 publications

(52 citation statements)

References 23 publications

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“…The band offsets among the Zn‐IV‐N 2 compounds and GaN and ZnO were reported by Punya et al Recently, the band‐offsets of ZnSnN 2 to GaN were also reported by Wang et al and Arca et al The work by Wang et al provided a quite small value of only 0.39 eV, while our calculations gave a value of 1.4 eV and Arca et al gave a value of 1.0–1.4 eV based on measurements of the position of the valence band maximum (VBM) in ZnSnN 2 relative to the vacuum level and literature values of the same in GaN. We note here that in ref.…”

Section: Band Offsetssupporting

confidence: 77%

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N₂ Semiconductors

Lyu

Skachkov

Kash

et al. 2019

Physica Status Solidi (a)

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Recent work on heterovalent ternary nitrides, II‐IV‐N2, is reviewed. The authors first provide an overview of the relevant literature, then briefly discuss band gaps, band offsets and the effects and nature of disorder. The authors discuss the energies of formation and evaluate the stability or metastability with respect to competing binary compounds. The Cd‐IV‐N2 compounds are found to be only metastable. For ZnGeN2 we present a revised chemical potential stability region and discuss its effects on the point defect energies of formation. The authors briefly discuss the current status of understanding of the point defects and doping in ZnGeN2.

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Section: Band Offsetssupporting

confidence: 77%

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N₂ Semiconductors

Lyu

Skachkov

Kash

et al. 2019

Physica Status Solidi (a)

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“…15 However, measurement of the band gap by photoluminescence excitation spectroscopy 19 of material that looked wurtzitic in x-ray diffraction gave a gap in close agreement with accurately predictive quasiparticle band structure calculations for perfectly ordered P na2 1 crystals, using experimentally determined lattice parameters. 13,26 The main question we address in this paper is how to reconcile these seemingly contradictory observations.…”

Section: Introductionmentioning

confidence: 99%

“…11 Some are predicted to have important potential for several applications in optoelectronics, from solid-state lighting 12 to photovoltaics. 13 The synthesis of ZnSnN 2 in particular has fueled interest in its use for solar photovoltaics, especially because this material is composed solely of earthabundant elements. [14][15][16][17][18][19][20][21] As is the case for the zincblendebased ternaries, the type of ordering and the possibility of order-disorder transitions in the wurtzite-based ternaries are of fundamental as well as practical interest.…”

Section: Introductionmentioning

confidence: 99%

Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule

et al. 2015

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We investigate lattice ordering phenomena for the heterovalent ternaries that are based on the wurtzite lattice, under the constraint that the octet rule be preserved. We show that, with the single exception of a highly symmetric twinned structure, all allowed lattice orderings can be described by a pseudospin model corresponding to the two different stackings of ABAB rows of atoms in the basal plane that occur in the P na21 and P mc21 crystal structures. First-principles calculations show that the difference in the energies of formation between these two structures is 13±3 meV/fu (formula unit) for ZnSnN2 and is an order of magnitude larger for ZnGeN2, and that for both materials the P m31 structure, which contains only octet-rule-violating tetrahedra, has a significantly higher energy of formation and a signficantly lower band gap. We predict almost random stacking and wurtzite-like x-ray diffraction spectra in the case of ZnSnN2, consistent with reported measurements. The octet-rule-preserving model of disorder proposed here predicts a band gap that for ZnSnN2 is relatively insensitive to ordering, in contrast to the prevailing model, which invokes the random placement of atoms on the cation sublattice. The violations of the octet rule in the latter model lead to significant narrowing of the band gap. The Raman and photoluminescence spectra of ZnSnN2 are interpreted in light of the ordering model developed here. The observation that ZnGeN2 orders in the P na21 structure under appropriate growth conditions is consistent with the larger difference in the energies of formation of the P na21 and P mc21 structures for this material. The ordering model presented here has important implications for the optical, electronic and lattice properties of all wurtzite-based heterovalent ternaries.

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“…Still, noticeable errors prevail in the band gaps and IPs, in particular, of wide gap materials [21,40]. The GW approximation to many-body perturbation theory (MBPT) [55,56] in general predicts the band structure of solids more accurately and has also been applied to the evaluation of IPs and EAs [19][20][21][22], interfacial band offsets [26,[57][58][59][60], and branch point energies [15,22]. We have recently reported that the GW approximation suffers from sizable self-interaction errors not only for localized states, as pointed out previously [61,62], but also for extended states in the valence and conduction bands of most semiconductors [21].…”

Section: Introductionmentioning

confidence: 99%

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

et al. 2014

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The band lineup, or alignment, of semiconductors is investigated via first-principles calculations based on density functional theory (DFT) and many-body perturbation theory (MBPT). Twenty-one semiconductors including C, Si, and Ge in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, and GaN and ZnO in the wurtzite structure are considered in view of their fundamental and technological importance. Band alignments are determined using the valence and conduction band offsets from heterointerface calculations, the ionization potential (IP) and electron affinity (EA) from surface calculations, and the valence band maximum and conduction band minimum relative to the branch point energy, or charge neutrality level, from bulk calculations. The performance of various approximations to DFT and MBPT, namely the Perdew-Burke-Ernzerhof (PBE) semilocal functional, the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, and the GW approximation with and without vertex corrections in the screened Coulomb interaction, is assessed using the GW 1 approximation as a reference, where first-order vertex corrections are included in the self-energy. The experimental IPs, EAs, and band offsets are well reproduced by GW 1 for most of the semiconductor surfaces and heterointerfaces considered in this study. The PBE and HSE functionals show sizable errors in the IPs and EAs, in particular for group II-VI semiconductors with wide band gaps, but are much better in the prediction of relative band positions or band offsets due to error cancellation. The performance of the GW approximation is almost on par with GW 1 as far as relative band positions are concerned. The band alignments based on average interfacial band offsets for all pairs of 17 semiconductors and branch point energies agree with explicitly calculated interfacial band offsets with small mean absolute errors of both ∼0.1 eV, indicating a good overall transitivity of the band offsets. The alignment based on IPs from selected nonpolar surfaces performs comparably well in the prediction of band offsets at most of the considered interfaces. The maximum errors are, however, as large as 0.3, 0.4, and 0.7 eV for the alignments based on the average band offsets, branch point energies, and IPs, respectively. This margin of error should be taken into account when performing materials screening using these alignments.

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Band offsets between ZnGeN2, GaN, ZnO, and ZnSnN2and their potential impact for solar cells

Cited by 93 publications

References 23 publications

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N₂ Semiconductors

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N₂ Semiconductors

Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

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Band offsets between ZnGeN2, GaN, ZnO, and ZnSnN2and their potential impact for solar cells

Cited by 93 publications

References 23 publications

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N2 Semiconductors

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N2 Semiconductors

Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule

Band alignment of semiconductors from density-functional theory and many-body perturbation theory

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Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N₂ Semiconductors

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N₂ Semiconductors