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We report on the temperature evolution of the polarization-dependent Raman spectrum of exfoliated MoI$_3$, a van der Waals material with a "true one-dimensional" crystal structure that can be exfoliated to individual atomic chains. The temperature evolution of several Raman features reveals anomalous behavior suggesting a phase transition of a magnetic origin. Theoretical considerations indicate that MoI$_3$ is an easy-plane antiferromagnet with alternating spins along the dimerized chains and with inter-chain helical spin ordering. The calculated frequencies of the phonons and magnons are consistent with the interpretation of the experimental Raman data. The obtained results shed light on the specifics of the phononic and magnonic states in MoI$_3$ and provide a strong motivation for future study of this unique material with potential for spintronic device applications., Comment: 28 pages

This dataset contains the following structures, that are used in: K. Almeida, K.L. Chagoya, A. Felix, T. Jiang, D. Le, T.B. Rawal, P.E. Evans, M. Wurch, K. Yamaguchi, P.A. Dowben, L. Bartels, T.S. Rahman, and R.G. Blair, "Methanol carbonylation to acetaldehyde on Au particles supported by single-layer MoS2 grown on silica," Journal of Physics: Condensed Matter (2021). DOI:10.1088/1361-648X/ac40ad 1. Au13-MoS2.extxyz 2. CO.extxyz 3. H2.extxyz 4. CH3.extxyz 5. CH3CO.extxyz 6. CH3CHO.extxyz 7. CH3+CO_CH3CO_IS.extxyz 8. CH3+CO_CH3CO_TS.extxyz 9. CH3+CO_CH3CO_FS.extxyz 10. CH3CO+H_CH3CHO_IS.extxyz 11. CH3CO+H_CH3CHO_TS.extxyz 12. CH3CO+H_CH3CHO_FS.extxyz #File format All data ara written in extxyz, which includes coordinates of atoms, dimension of supercell, force components acting on each atom, total energy. Instruction on reading the data can be found at https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html#extxyz #Other files get_energy.py: reproducing computational data reported in the paper. POTCAR: Potential files used in the calculations. &nbsp

We conducted a tip-enhanced Raman scattering spectroscopy (TERS) and photoluminescence (PL) study of quasi-1D TaSe3 nanoribbons exfoliated onto gold substrates. At a selenium deficiency of ~0.25 (Se/Ta=2.75,), the nanoribbons exhibit a strong, broad PL peak centered around ~920 nm (1.35 eV), suggesting their semiconducting behavior. Such nanoribbons revealed a strong TERS response under 785-nm laser excitation, allowing for their nanoscale spectroscopic imaging. Nanoribbons with a smaller selenium deficiency of ~0.15 (Se/Ta=2.85) did not show any PL or TERS response. The confocal Raman spectra of these samples agree with the previously-reported spectra of metallic TaSe3. The differences in the optical response of the nanoribbons examined in this study suggest that even small variations in Se content can induce changes in electronic structure, causing samples to exhibit either metallic or semiconducting character. The temperature-dependent electrical measurements of devices fabricated with both types of materials corroborate these observations. The density-functional-theory calculations revealed that incorporation of an oxygen atom in a Se vacancy can result in band gap opening and thus enable the transition from a metal to a semiconductor. However, the predicted bandgap is substantially smaller than that derived from PL data. These results indicate that the properties of van der Waals materials can vary significantly depending on stoichiometry, defect types and concentration, and possibly environmental and substrate effects. In view of this finding, local probing of nanoribbon properties with TERS becomes essential to understanding such low-dimensional systems., 24 pages, 8 figures

Atomically thin two-dimensional (2D) materials provide a wide range of basic building blocks with unique properties, making them ideal for heterogeneous integration with a mature chip platform for advances in optical communication technology. Control and understanding of the precise value of the optical index of these materials, however, is challenging, due to the small lateral flake dimension. Here we demonstrate a semi-empirical method to determine the index of a 2D material (nMoTe2 of 4.36+0.011i) near telecommunication-relevant wavelength by integrating few layers of MoTe2 onto a micro-ring resonator. The placement, control, and optical-property understanding of 2D materials with integrated photonics paves a way for further studies of active 2D material-based optoelectronics and circuits., Comment: arXiv admin note: substantial text overlap with arXiv:1807.03945

Layered two-dimensional (2D) materials provide a wide range of unique properties as compared to their bulk counterpart, making them ideal for heterogeneous integration for on-chip interconnects. Hence, a detailed understanding of the loss and index change on Si integrated platform is a prerequisite for advances in opto-electronic devices impacting optical communication technology, signal processing, and possibly photonic-based computing. Here, we present an experimental guide to characterize transition metal dichalcogenides (TMDs), once monolithically integrated into the Silicon photonic platform at 1.55 um wavelength. We describe the passive tunable coupling effect of the resonator in terms of loss induced as a function of 2D material layer coverage length and thickness. Further, we demonstrate a TMD-ring based hybrid platform as a refractive index sensor where resonance shift has been mapped out as a function of flakes thickness which correlates well with our simulated data. These experimental findings on passive TMD-Si hybrid platform open up a new dimension by controlling the effective change in loss and index, which may lead to the potential application of 2D material based active on chip photonics.

Precision and chip contamination-free placement of two-dimensional (2D) materials is expected to accelerate both the study of fundamental properties and novel device functionality. Current transfer methods of 2D materials onto an arbitrary substrate deploy wet chemistry and viscoelastic stamping. However, these methods produce a) significant cross contamination of the substrate due to the lack of spatial selectivity b) may not be compatible with chemically sensitive device structures, and c) are challenged with respect to spatial alignment. Here, we demonstrate a novel method of transferring 2D materials resembling the functionality known from printing; utilizing a combination of a sharp micro-stamper and viscoelastic polymer, we show precise placement of individual 2D materials resulting in vanishing cross contamination to the substrate. Our 2D printer-method results show an aerial cross contamination improvement of two to three orders of magnitude relative to state-of-the-art dry and direct transfer methods. Moreover, we find that the 2D material quality is preserved in this transfer method. Testing this 2D material printer on taped-out integrated Silicon photonic chips, we find that the micro-stamper stamping transfer does not physically harm the underneath Silicon nanophotonic structures such as waveguides or micro-ring resonators receiving the 2D material. Such accurate and substrate-benign transfer method for 2D materials could be industrialized for rapid device prototyping due to its high time-reduction, accuracy, and contamination-free process.

Atomically thin 2D materials provide a wide range of basic building blocks with unique properties, making them ideal for heterogeneous integration with a mature chip platform. An understanding the role of excitons in transition metal dichalcogenides in Silicon photonic platform is a prerequisite for advances in optical communication technology, signal processing, and possibly computing. Here we demonstrate passive tunable coupling by integrating few layers of MoTe2 on a micro-ring resonator. We find a TMD-to-rings circumference coverage length ratio to place the ring into critical coupling to be about 10% as determined from the variation of spectral resonance visibility and loss as a function of TMD coverage. Using this TMD ring heterostructure, we further demonstrate a semi-empirical method to determine the index of an unknown TMD material (nMoTe2 of 4.36+.011i) near for telecommunication-relevant wavelength.

Atomically thin two-dimensional (2D) materials provide a wide range of basic building blocks with unique properties, making them ideal for heterogeneous integration with a mature chip platform for advances in optical communication technology. Control and understanding of the precise value of the optical index of these materials, however, is challenging, due to the small lateral flake dimension. Here we demonstrate a semi-empirical method to determine the index of a 2D material (nMoTe2 of 4.36+0.011i) near telecommunication-relevant wavelength by integrating few layers of MoTe2 onto a micro-ring resonator. The placement, control, and optical-property understanding of 2D materials with integrated photonics paves a way for further studies of active 2D material-based optoelectronics and circuits., arXiv admin note: substantial text overlap with arXiv:1807.03945

Growth by chemical vapor deposition (CVD) leads to multilayer WS2 of very high quality, based on high-resolution angle-resolved photoemission spectroscopy. The experimental valence band electronic structure is considered to be in good agreement with that obtained from density functional theory calculations. We find the spin-orbit splitting at the K¯ point to be 420 ± 20 meV with a hole effective mass of −0.35 ± 0.02 me for the upper spin-orbit component (the branch closer to the Fermi level) and −0.43 ± 0.07 me for the lower spin-orbit component. As predicted by theory, a thickness-dependent increase of bandwidth is observed at the top of the valence band, in the region of the Brillouin zone center. The top of the valence band of the CVD-prepared films exhibits a substantial binding energy, consistent with n-type behavior, and in agreement with transistor characteristics acquired using devices incorporating the same WS2 material.