Quasiparticle band structure of Zn-IV-N<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>compounds

Punya, Atchara; Lambrecht, Walter R. L.; Schilfgaarde, Mark van

doi:10.1103/physrevb.84.165204

Cited by 141 publications

(103 citation statements)

References 39 publications

(44 reference statements)

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“…The relation between this superstructure, with the P na2 1 space group, and the wurtzite unit cell in the ideal case (that is, with no relaxations of the wurtzite atomic positions) is a o = 2a w1 , b o = a w1 +2a w2 , c o = c w , where the subscripts w denote the wurtzite lattice vectors and the subscripts o denote the orthorhombic lattice vectors. The band gap calculated by the quasiparticle self-consistent GW (QSGW ) method 25,26 is in close agreement with the experimental value obtained from near-band-gap luminescence 27 of 3.40 ± 0.01 eV.…”

Section: Introductionsupporting

confidence: 72%

“…Any systematic errors due to LDA overbinding are expected to drop out of these differences. However, the contrast with previous work 11,26 is that here we used structures that were fully relaxed with respect to a, b and c in addition to the internal atomic coordinates as obtained from the abinit method. This procedure gave us more accurate energies of formation, in particular for ZnSnN 2 , where the differences are small.…”

Section: A First-principles Calculationsmentioning

confidence: 97%

“…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%

“…29 Reported calculations of the band gap of ZnSnN 2 in the P na2 1 structure differ widely, from 1.4 to 2 eV. 14,17,26 At least some of these differences may simply be due to differences in the lattice parameters and computational methods used. (Different hybrid functionals [30][31][32] were used in Refs.…”

Section: Introductionmentioning

confidence: 99%

“…14 and 17 and QSGW was used in Ref. 26.) Synthesis of ZnSnN 2 was first reported in 2012 by molecular beam epitaxy 14 , soon afterward by radio frequency (RF) sputter deposition 16,17 and by a vapor-liquid-solid method 19 , and more recently by direct current (DC) magnetron sputtering 21 .…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionsupporting

confidence: 72%

Section: A First-principles Calculationsmentioning

confidence: 97%