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5 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

SiS2 in circumstellar shells

Solid state SiS2 is proposed as the material responsible for the recently discovered 21 micrometer emission feature that is observed in the carbon-rich circumstellar shells of certain protoplanetary nebulae. Sulfurized SiC, or SiS2 mantles on grains of either SiC or a:C-H are discussed as possible forms for which no spectroscopic laboratory observations yet exist. The identification with a relatively minor species and required special abundance ratios are consistent with the low incidence rate that the 21 micrometer feature presents in the population of carbon rich objects. It is also consistent with the lack of a good correlation between the 21 micrometer feature and the other solid-state spectroscopic features that have been observed in protoplanetaries that would be expected if the feature arose from molecules composed of H, C, N, and O. SiS2 condensate is consistent with the circumstellar shell temperature range, T(sub CS) approximately equal to or less than 150 K, at which the feature appears, and the available mass of SiS2, M(sub SiS2) approx. = 5 x 10(exp -6) solar mass, that is possible in the circumstellar shell.

Goebel, J. H.↗
DOE OSTI2020

Materials Data on SiS2 by Materials Project

SiS2 is Silicon Disuphide structured and crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two SiS2 ribbons oriented in the (1, 0, 0) direction. Si4+ is bonded to four equivalent S2- atoms to form edge-sharing SiS4 tetrahedra. All Si–S bond lengths are 2.15 Å. S2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiS2 by Materials Project

SiS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Si4+ is bonded to four equivalent S2- atoms to form corner-sharing SiS4 tetrahedra. All Si–S bond lengths are 2.15 Å. S2- is bonded in a water-like geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Laboratory infrared spectra of predicted condensates in carbon-rich stars

Laboratory spectra and mass absorption coefficients of MgS, CaS, FeS, SiS2, FeS2, Fe3C, and a commercial iron carbide are presented over the wavelength range 125-15 microns. These spectra confirm that MgS is the most likely source of the unidentified 30-micron emission in carbon-rich sources and that FeS, Fe3C, and 'iron carbide' cannot be responsible for this feature although they could contribute to the continuum in this region. CaS and FeS2 may contribute to the 30-micron feature; however, both higher resolution and higher precision astronomical observations are needed before their presence can be established. SiS2 has a peak near 22 microns and therefore cannot be a significant component of the dust in such regions.

Nuth, J. A.↗
DOE OSTI2021

Methods to accelerate high-throughput screening of atomic qubit candidates in van der Waals materials

The discovery of atom-like spin emitters associated with defects in two-dimensional (2D) wide-bandgap (WBG) semiconductors presents new opportunities for highly tunable and versatile qubits. So far, the study of such spin emitters has focused on defects in hexagonal boron nitride (hBN). However, hBN necessarily contains a high density of nuclear spins, which are expected to create a strong incoherent spin-bath that leads to poor coherence properties of spins hosted in the material. Therefore, identification of new qubit candidates in other 2DWBG materials is necessary. Given the time demands of ab initio methods, new approaches for rapid screening and calculations of identifying properties of suitable atom-like qubits are required. In this work, we present two new methods for rapid estimation of the zero-phonon line (ZPL), a key property of atomic qubits in WBG materials. First, the ZPL is calculated by exploiting Janak’s theorem. For finite changes in occupation, we provide the leading-order estimate of the correction to the ZPL obtained using Janak’s theorem, which is more rapid than the standard method (ΔSCF). Next, we demonstrate an approach to converging excited states that is faster for systems with small strain than the standard approach used in the ΔSCF method. We illustrate these methods using the case of the singly negatively charged calcium vacancy in SiS2, which we are the first to propose as a qubit candidate. This work has the potential to assist in accelerating the high-throughput search for quantum defects in materials, with applications in quantum sensing and quantum computing.

Kuate Defo, Rodrick (ORCID:0000000242788196)↗