Structural and Optoelectronic Characterization of RF Sputtered ZnSnN<sub>2</sub>

Lahourcade, Lise; Coronel, Naomi C.; Delaney, Kris T.; Shukla, Sudhish Kumar; Spaldin, Nicola A.; Atwater, Harry A.

doi:10.1002/adma.201204718

Cited by 169 publications

(218 citation statements)

References 34 publications

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“…5(a). None of the superlattice peaks or expected peak splittings have been observed for ZnSnN 2 , 15,17,19 while superlattice peaks and the expected peak splittings for P na2 1 ordering have been reported for ZnGeN 2 . 29 Because the calculated ratios of the lattice parameters are closer to the ratios for the ideal wurtzite lattice for ZnSnN 2 than for ZnGeN 2 , as shown later in Table I, the splittings of the degeneracies in the diffraction peaks due to distortions from the idealized wurtzite structure are expected to be larger for ZnGeN 2 than for ZnSnN 2 .…”

Section: Resultsmentioning

confidence: 99%

“…A second possible octet-rule-preserving orthorhombic structure, with the P mc2 1 space group and consisting of an 8-atom unit cell with vectors a o = a w1 , b o = a w1 + 2a w2 , c o = c w , was recently proposed, 17 and is depicted in Fig. 1 on the right.…”

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%

“…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 . All four methods yielded wurtzitic x-ray diffraction spectra, implying considerable disorder on the cation sublattices that was presumed to involve many violations of the octet rule.…”

Section: Introductionmentioning

confidence: 99%

“…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. For ZnGeN 2 and ZnSnN 2 the parent binary materials are the III-nitrides, and the parent binary phase is wurtzite.…”

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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