Non-equilibrium synthesis, structure, and opto-electronic properties of Cu2−2x Zn x O alloys

Subramaniyan, Archana; Perkins, John D.; O’Hayre, Ryan; Ginley, David S.; Lany, Stephan; Zakutayev, Andriy

doi:10.1007/s10853-014-8695-0

Cited by 17 publications

(13 citation statements)

References 28 publications

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“…5 b-c). Similar small-grain microstructures have been observed in other novel nitride- 33,38 or oxide 61,62 materials in their initial stages of development. In order to analyze small areas of the sample that were inaccessible via SAED, we performed fast Fourier transforms (FFT) of several single particles from the high-resolution TEM images (represented in Fig.…”

Section: Transmission Electron Microscopy (Tem)supporting

confidence: 79%

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Caskey

Holder

Shulda

et al. 2016

The Journal of Chemical Physics

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Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for studies, since even simple binary non ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is Ndeficient SnN with tin in the mixed II/IV valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn 3 N 4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of the metastable material. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials. 2

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Section: Transmission Electron Microscopy (Tem)supporting

confidence: 79%

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Caskey

Holder

Shulda

et al. 2016

The Journal of Chemical Physics

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“…66 This contraction of the crystallographic cell despite inserting ions of a higher ionic radii has been previously observed in the literature, for example for Cu 2À2x Zn x O. 67 The quality of both Ni-and Mg-doped confirmed the absence of spurious phases. Notably, forbidden reflections are present in the Fast Fourier Transforms (FFT) of the HRTEM images.…”

Section: View Article Onlinesupporting

confidence: 75%

Valence band modification of Cr₂O₃by Ni-doping: creating a high figure of merit p-type TCO

et al. 2017

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“…It is apparent, from the XRD, Raman, and XPS data, that there is no secondary or undesired phase such as Tenorite or metallic Cu. It was reported that for pulsed laser deposition from ceramic CuO or Cu 2 O targets the oxygen partial pressures and temperatures used in this work would not yield phase pure Cu 2 O across the entire temperature range. When using a metallic target in reactive magnetron sputtering, as presented in this work, phase pure Cu 2 O is deposited across a wide temperature range.…”

Section: Discussionmentioning

confidence: 95%

A structure zone diagram obtained by simultaneous deposition on a novel step heater: A case study for Cu₂O thin films

Stein

Naujoks

Grochla

et al. 2015

Physica Status Solidi (a)

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In thin film deposition processes, the deposition temperature is one of the crucial process parameters for obtaining films with desired properties. Usually the optimum deposition temperature is found by conducting several depositions sequentially in a time consuming process. This paper demonstrates a facile and rapid route of the simultaneous thin film deposition at six different deposition temperatures ranging from 100 to 1000 8C. Cuprite (Cu 2 O) was chosen for the study as this material is of interest for energy applications. The thin films are assessed for their crystallographic, microstructural, Raman scattering, and photoelectrochemical properties. The results show that the utilization of a step heater leads to the rapid optimization of thin film microstructures of an absorber material used in photoelectrochemistry. This results in a structure zone diagram for Cu 2 O. For a substrate temperature of 600 8C, an optimum between crystallinity and morphology occurs. 1 Introduction Thin film semiconductors in photoelectrochemical applications need to fulfil numerous properties. Whereas the search for new absorber and catalytic materials by combinatorial and high-throughput methods is currently addressed, the high-throughput optimization of deposition parameters, e.g., deposition temperature, however, is less developed. Finding optimal deposition conditions for even relatively simple metal oxide semiconductors for photoelectrochemical applications [1], usually requires careful evaluation of the different properties of a thin film like morphology, crystal structure, and interface formation [2][3][4][5]. In reactive magnetron sputtering, these properties can be tuned by deposition parameters like applied power, gas flow, substrate rotation, deposition geometry, total or partial gas pressure, and substrate temperature. These parameters are, however, interdependent. Attaining the desired metal oxide phase (e.g., competing phase formation between CuO and Cu 2 O) adds to the overall complexity of the problem of finding optimal deposition parameters [6]. Evaluating all possible optimization

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Non-equilibrium synthesis, structure, and opto-electronic properties of Cu2−2x Zn x O alloys

Cited by 17 publications

References 28 publications

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Valence band modification of Cr₂O₃by Ni-doping: creating a high figure of merit p-type TCO

A structure zone diagram obtained by simultaneous deposition on a novel step heater: A case study for Cu₂O thin films

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Non-equilibrium synthesis, structure, and opto-electronic properties of Cu2−2x Zn x O alloys

Cited by 17 publications

References 28 publications

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Valence band modification of Cr2O3by Ni-doping: creating a high figure of merit p-type TCO

A structure zone diagram obtained by simultaneous deposition on a novel step heater: A case study for Cu2O thin films

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Valence band modification of Cr₂O₃by Ni-doping: creating a high figure of merit p-type TCO

A structure zone diagram obtained by simultaneous deposition on a novel step heater: A case study for Cu₂O thin films