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Quantum critical points separating weak ferromagnetic and paramagnetic phases trigger many novel phenomena. Dynamical spin fluctuations not only suppress the long-range order, but can also lead to unusual transport and even superconductivity. Combining quantum criticality with topological electronic properties presents a rare and unique opportunity. Here, by means of ab initio calculations and magnetic, thermal, and transport measurements, we show that the orthorhombic CoTe$_2$ is close to ferromagnetism, which appears suppressed by spin fluctuations. Calculations and transport measurements reveal nodal Dirac lines, making it a rare combination of proximity to quantum criticality and Dirac topology. more...

Two-dimensional (2D) materials that exhibit charge density waves (CDWs) have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs were mostly focused on bulk materials. However, applications for quantum devices have since required devices to be constructed from few-layer material to fully utilize the material's properties. This field has greatly expanded over the decades, warranting a focus on the computational efforts surrounding CDWs in 2D materials. In this review, we will cover ground in the following relevant, theory-driven subtopics for TaS2 and TaSe2: summary of general computational techniques and methods, atomic structures, Raman modes, and effects of confinement and dimensionality. Through understanding how the computational methods have enabled incredible advancements in quantum materials, one may anticipate the ever-expanding directions available for continued pursuit as the field brings us through the 21st century. more...

Layered materials enable the assembly of a new class of heterostructures where lattice-matching is no longer a requirement. Interfaces in these heterostructures therefore become a fertile ground for unexplored physics as dissimilar phenomena can be coupled via proximity effects. In this article we identify an unexpected photoluminescence (PL) peak when MoSe$_2$ interacts with TiSe$_2$. A series of temperature-dependent and spatially-resolved PL measurements reveal this peak is unique to the TiSe$_2$-MoSe$_2$ interface, higher in energy compared to the neutral exciton, and exhibits exciton-like characteristics. The feature disappears at the TiSe$_2$ charge density wave transition, suggesting that the density wave plays an important role in the formation of this new exciton. We present several plausible scenarios regarding the origin of this peak that individually capture some aspects of our observations, but cannot fully explain this feature. These results therefore represent a fresh challenge for the theoretical community and provide a fascinating way to engineer excitons through interactions with charge density waves. more...

Quantum information science and technology (QIST) has progressed significantly in the last decade, such that it is no longer solely in the domain of research labs, but is now beginning to be developed for, and applied in, industrial applications and products. With the emergence of this new quantum industry, a new workforce trained in QIST skills and knowledge is needed. To help support education and training of this workforce, universities and colleges require knowledge of the type of jobs available for their students and what skills and degrees are most relevant for those new jobs. Additionally, students need to know how to tailor their degrees to best align with the current needs of the quantum industry. We report on the results from a survey of 57 companies in the quantum industry, with the goal of elucidating the jobs, skills, and degrees that are relevant for this new workforce. We find a range of job opportunities from highly specific jobs, such as quantum algorithm developer and error correction scientist, to broader jobs categories within the business, software, and hardware sectors. These broader jobs require a range of skills, most of which are not quantum related. Further, except for the highly specific jobs, companies that responded to the survey are looking for a range of degree levels to fill these new positions, from bachelors to masters to PhDs. With this knowledge, students, instructors, and university administrators can make informed decisions about how to address the challenge of increasing the future quantum workforce. more...

A thorough understanding of native oxides is essential for designing semiconductor devices. Here we report a study of the rate and mechanisms of spontaneous oxidation of bulk single crystals of ZrS$_x$Se$_{2-x}$ alloys and MoS$_2$. ZrS$_x$Se$_{2-x}$ alloys oxidize rapidly, and the oxidation rate increases with Se content. Oxidation of basal surfaces is initiated by favorable O$_2$ adsorption and proceeds by a mechanism of Zr-O bond switching, that collapses the van der Waals gaps, and is facilitated by progressive redox transitions of the chalcogen. The rate-limiting process is the formation and out-diffusion of SO$_2$. In contrast, MoS$_2$ basal surfaces are stable due to unfavorable oxygen adsorption. Our results provide insight and quantitative guidance for designing and processing semiconductor devices based on ZrS$_x$Se$_{2-x}$ and MoS$_2$, and identify the atomistic-scale mechanisms of bonding and phase transformations in layered materials with competing anions. more...

Neutral and charged excitons (trions) in atomically-thin materials offer important capabilities for photonics, from ultrafast photodetectors to highly-efficient light-emitting diodes and lasers. Recent studies of van der Waals (vdW) heterostructures comprised of dissimilar monolayer materials have uncovered a wealth of optical phenomena that are predominantly governed by interlayer interactions. Here, we examine the optical properties in NbSe$_2$ - MoSe$_2$ vdW heterostructures, which provide an important model system to study metal-semiconductor interfaces, a common element in optoelectronics. Through low-temperature photoluminescence (PL) microscopy we discover a sharp emission feature, L1, that is localized at the NbSe$_2$-capped regions of MoSe$_2$. L1 is observed at energies below the commonly-studied MoSe$_2$ excitons and trions, and exhibits temperature- and power-dependent PL consistent with exciton localization in a confining potential. Remarkably, L1 is very robust not just in different samples, but also under a variety of fabrication processes. Using first-principles calculations we reveal that the confinement potential required for exciton localization naturally arises from the in-plane band bending due to the changes in the electron affinity between pristine MoSe$_2$ and NbSe$_2$ - MoSe$_2$ heterostructure. We discuss the implications of our studies for atomically-thin optoelectronics devices with atomically-sharp interfaces and tunable electronic structures., Comment: 30 pages, 5 figures, 2 tables more...

Alloyed transition metal dichalcogenides provide an opportunity for coupling band engineering with valleytronic phenomena in an atomically-thin platform. However, valley properties in alloys remain largely unexplored. We investigate the valley degree of freedom in monolayer alloys of the phase change candidate material WSe$_{2(1-x)}$Te$_{2x}$. Low temperature Raman measurements track the alloy-induced transition from the semiconducting 1H phase of WSe$_2$ to the semimetallic 1T$_d$ phase of WTe$_2$. We correlate these observations with density functional theory calculations and identify new Raman modes from W-Te vibrations in the 1H alloy phase. Photoluminescence measurements show ultra-low energy emission features that highlight alloy disorder arising from the large W-Te bond lengths. Interestingly, valley polarization and coherence in alloys survive at high Te compositions and are more robust against temperature than in WSe$_2$. These findings illustrate the persistence of valley properties in alloys with highly dissimilar parent compounds and suggest band engineering can be utilized for valleytronic devices., Comment: Manuscript: 27 pages, 6 figures, 1 table. Supplementary Information: 15 pages, 12 figures, 2 notes more...

The structural polymorphism in transition metal dichalcogenides (TMDs) provides exciting opportunities for developing advanced electronics. For example, MoTe$_2$ crystallizes in the 2H semiconducting phase at ambient temperature and pressure, but transitions into the 1T$^\prime$ semimetallic phase at high temperatures. Alloying MoTe$_2$ with WTe$_2$ reduces the energy barrier between these two phases, while also allowing access to the T$_d$ Weyl semimetal phase. The MoWTe$_2$ alloy system is therefore promising for developing phase change memory technology. However, achieving this goal necessitates a detailed understanding of the phase composition in the MoTe$_2$-WTe$_2$ system. We combine polarization-resolved Raman spectroscopy with X-ray diffraction (XRD) and scanning transmission electron microscopy (STEM) to study MoWTe$_2$ alloys over the full compositional range x from 0 to 1. We identify Raman and XRD signatures characteristic of the 2H, 1T$^\prime$, and T$_d$ structural phases that agree with density-functional theory (DFT) calculations, and use them to identify phase fields in the MoTe$_2$-WTe$_2$ system, including single-phase 2H, 1T$^\prime$, and T$_d$ regions, as well as a two-phase 1T$^\prime$ + T$_d$ region. Disorder arising from compositional fluctuations in MoWTe$_2$ alloys breaks inversion and translational symmetry, leading to the activation of an infrared 1T$^\prime$-MoTe$_2$ mode and the enhancement of a double-resonance Raman process in 2H-MoWTe$_2$ alloys. Compositional fluctuations limit the phonon correlation length, which we estimate by fitting the observed asymmetric Raman lineshapes with a phonon confinement model. These observations reveal the important role of disorder in MoWTe$_2$ alloys, clarify the structural phase boundaries, and provide a foundation for future explorations of phase transitions and electronic phenomena in this system., Comment: 18 pages, 5 figures, 1 table more...