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In the past decade, topological quantum materials have attracted enormous research efforts in both physics and materials science. However, despite increasing number of discovered topological quantum materials, recent high throughput computations also predicted a majority of topologically trivial materials at the Fermi level. Do all the topologically trivial materials behave identically or are there clear distinct classes of behavior? Topologically trivial insulators can be first classified into two types: atomic insulators (AIs) and obstructed atomic insulators (OAIs), depending on whether the Wannier charge centers are localized or not at spatial positions occupied by atoms. Interestingly, an OAI can possess unusual properties such as surface states along certain crystalline surfaces. Although required by the bulk OAI nature, these surface states do not necessarily cross the entire bulk gap, as they would do in a topological insulator (TI). However, they advantageously appear in materials with much larger bulk energy gap than TIs, which makes them more attractive for potential applications. Here we experimentally and theoretically show that a well-known crystal, silicon (Si) is a model OAI, which naturally explains some of Si’s unusual properties such as its famous (111) surface states. On this surface, using angle resolved photoemission spectroscopy (ARPES), we reveal sharp quasi-1D massive Dirac line dispersions from two kinds of atomic chains due to the (2×1) surface reconstruction. We also observe, using scanning tunneling microscopy/spectroscopy (STM/STS), topological solitons at the interface of the two atomic chains. Remarkably, we show that the different chain domains can be reversibly switched at the nanometer scale, suggesting the application potential in ultra-high density storage devices.

The superconducting analogue to the semiconducting diode, the Josephson diode, has long been sought with multiple avenues to realization being proposed by theorists1–3. Showing magnetic-field-free, single-directional superconductivity with Josephson coupling, it would serve as the building block for next-generation superconducting circuit technology. Here we realized the Josephson diode by fabricating an inversion symmetry breaking van der Waals heterostructure of NbSe2/Nb3Br8/NbSe2. We demonstrate that even without a magnetic field, the junction can be superconducting with a positive current while being resistive with a negative current. The ΔIc behaviour (the difference between positive and negative critical currents) with magnetic field is symmetric and Josephson coupling is proved through the Fraunhofer pattern. Also, stable half-wave rectification of a square-wave excitation was achieved with a very low switching current density, high rectification ratio and high robustness. This non-reciprocal behaviour strongly violates the known Josephson relations and opens the door to discover new mechanisms and physical phenomena through integration of quantum materials with Josephson junctions, and provides new avenues for superconducting quantum devices.

Electronic structure calculations indicate that the Sr2FeSbO6 double perovskite has a flat-band set just above the Fermi level that includes contributions from ordinary sub-bands with weak kinetic electron hopping plus a flat sub-band that can be attributed to the lattice geometry and orbital interference. To place the Fermi energy in that flat band, electron doped samples with formulas Sr2-xLaxFeSbO6 (0 < x < 0.3) were synthesized and their magnetism and ambient temperature crystal structures determined by high-resolution synchrotron X-ray powder diffraction. All materials appear to display an antiferromagnetic-like maximum in the magnetic susceptibility, but the dominant spin coupling evolves from antiferromagnetic to ferromagnetic on electron doping. Which of the three sub-bands or combinations is responsible for the behavior has not been determined., 31 pages, 8 figures

The discovery and control of new phases of matter are a central endeavor in materials research. Phase transition in two-dimensional (2D) materials has been achieved through laser irradiation, strain engineering, electrostatic doping, and controlled chemical vapor deposition growth, and laser irradiation is considered as a fast and clean technique for triggering phase transition. By using first-principles calculations, we predict that the monolayer MoTe2 exhibits a photo-induced phase transition (PIPT) from the semiconducting 2H phase to the topological 1T′ phase. The purely electronic excitations by photon soften multiple lattice vibrational modes and lead to structural symmetry breaking within sub-picosecond timescales, which is shorter than the timescale of a thermally driven phase transition, enabling a controllable phase transition by means of photons. This finding provides deep insight into the underlying physics of the phase transition in 2D transition-metal ditellurides and show an ultrafast phase-transition mechanism for manipulation of the topological properties of 2D systems. More importantly, our finding opens a new avenue to discover the new families of PIPT materials that are very limited at present but are essential to design the next generation of devices operated at ultrafast speed.

Objective Parkinson's disease is a common neurodegenerative disease. Here, we investigated the protective effect and potential mechanisms of propionate on the intestinal epithelial barrier in mice with 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP)-induced Parkinson's disease. Methods Gas chromatography was used to determine short-chain fatty acids (SCFA) concentrations in the fecal samples of Parkinson's disease patients and healthy controls. The stepping test was used to analyze forelimb akinesia, whisker test was used to analyze sensorimotor injury, cylinder test was used to analyze sensorimotor function, and Western blotting was used to analyze protein expression. Results The concentrations of SCFAs, including acetate, butyrate and propionate, were significantly downregulated in the fecal samples of Parkinson's disease patients, and among the SCFAs, propionate decreased the most. Propionate administration improved the stepping test score, whisker test score and cylinder test score of MPTP-induced Parkinson's disease mice. Additionally, propionate administration increased the protein expression of zonula occludens-1 and occludin. Moreover, the effects of propionate on motor behavior and the intestinal epithelial barrier were dependent on the proteirrserinc-threonine kinases (AKT) signaling pathway. More importantly, treatment with SC79, a specific AKT agonist, abolished the effects of propionate on the intestinal epithelial barrier and motor behavior. Conclusion Our results demonstrated that propionate, which was decreased in the fecal samples of Parkinson's disease patients, exerted beneficial effects on intestinal epithelial barrier function and improved motor behavior in MPTP-induced Parkinson's disease mice through the AKT signaling pathway.

The discovery of new catalysts that are efficient and sustainable is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins, which remains a challenge. Here, a novel method to identify the position of active sites based on searching for crystalline symmetry-protected obstructed atomic insulators (OAIs) that have metallic surface states is described. The obstructed Wannier charge centers (OWCCs) in OAIs are pinned by symmetries at some empty Wyckoff positions so that surfaces that accommodate these sites are guaranteed to have metallic obstructed surface states (OSSs). It is proposed and confirmed that the OSSs are the catalytic activity origins for crystalline materials. The theory on 2H-MoTe2, 1T′-MoTe2, and NiPS3 bulk single crystals is verified, whose active sites are consistent with the calculations. Most importantly, several high-efficiency catalysts are successfully identified just by considering the number of OWCCs and the symmetry. Using the real-space-invariant theory applied to a database of 34 013 topologically trivial insulators, 1788 unique OAIs are identified, of which 465 are potential high-performance catalysts. The new methodology will facilitate and accelerate the discovery of new catalysts for a wide range of heterogeneous redox reactions.

Photocatalytic water splitting is a promising method which uses sunlight to directly generate hydrogen from water to meet the requirements of energy consumption. Inspired by the experimental realization of monolayer β-phase GeSe which has a moderate bandgap and excellent transport properties, based on the first-principles calculations, we identify a new class of compelling two-dimensional (2D) materials, β-MX (GeS, GeSe, SnS and SnSe), which not only exhibit good feasibility for experimental exfoliation and excellent chemical stability, but also satisfy the bandgap and band edge requirements of the redox potential of water splitting. Excitingly, monolayer β-GeSe and β-SnSe exhibit remarkable optical absorption ability in the visible region, strongly anisotropic transport properties and a relatively small exciton binding energy of 0.50 eV (β-GeSe) and 0.55 eV (β-SnSe), favorable for the separation of photogenerated carriers (electrons and holes). The low overpotential in the oxygen evolution reaction and high overpotential in the hydrogen evolution reaction for monolayer β-SnSe are attributed to the relatively large exciton binding energies, indicating that it can make a directional adjustment to the effective separation of photoexcited carriers for monolayer β-SnSe. Therefore, we can expect a high photocatalytic activity for solar-energy harvesting and water splitting for β-GeSe and β-SnSe monolayers.

Two-dimensional materials play a vital role in next-generation microelectronics, optoelectronics and flexible electronics due to their novel physical properties caused by quantum-confinement effects. In this work, we investigate the stability and the possibility of exfoliation of monolayer Bi2Se3-xTex (x = 0, 1, 2) using first-principles calculations. Our calculations show that these materials are indirect bandgap semiconductors, and the elastic modulus is smaller than other conventional materials, which indicates better flexibility. We find that the electron mobility of monolayer Bi2SeTe2 along the armchair direction is higher than that of black phosphorene, reaching 2708 cm2 V-1 s-1, and the electron mobility of monolayer Bi2Se3 along the zigzag direction is about 24 times larger than the hole mobility. The remarkable electron mobilities and highly anisotropic properties of these new monolayers pave the way for future applications in high-speed (opto)electronic devices.

A general theoretical technique is introduced to identify materials that host flat bands. Applying topological quantum chemistry provides the generating bases for these flat bands in all space groups. Exotic phases of matter can emerge from the interplay between strong electron interactions and non-trivial topology. Materials that have non-dispersing bands in their electronic band structure, such as twisted bilayer graphene, are prime candidates for strongly interacting physics. However, existing theoretical models for obtaining these 'flat bands' in crystals are often too restrictive for experimental realizations. Here we present a generic theoretical technique for constructing perfectly flat bands from bipartite crystalline lattices. Our prescription encapsulates and generalizes the various flat-band models in the literature and is applicable to systems with any orbital content, with or without spin-orbit coupling. Using topological quantum chemistry, we build a complete topological classification in terms of symmetry eigenvalues of all the gapped and gapless flat bands. We also derive criteria for the existence of symmetry-protected band touching points between the flat and dispersive bands, and identify the gapped flat bands as prime candidates for fragile topological phases. Finally, we show that the set of all perfectly flat bands is finitely generated and construct the corresponding bases for all 1,651 Shubnikov space groups.

Topological Weyl semimetals (TWSs) are exotic crystals possessing emergent relativistic Weyl fermions connected by unique surface Fermi-arcs (SFAs) in their electronic structures. To realize the TWS state, certain symmetry (such as the inversion or time reversal symmetry) must be broken, leading to a topological phase transition (TPT). Despite the great importance in understanding the formation of TWSs and their unusual properties, direct observation of such a TPT has been challenging. Here, using a recently discovered magnetic TWS Co3Sn2S2, we were able to systematically study its TPT with detailed temperature dependence of the electronic structures by angle-resolved photoemission spectroscopy. The TPT with drastic band structures evolution was clearly observed across the Curie temperature (TC = 177 K), including the disappearance of the characteristic SFAs and the recombination of the spin-split bands that leads to the annihilation of Weyl points with opposite chirality. These results not only reveal important insights on the interplay between the magnetism and band topology in TWSs, but also provide a new method to control their exotic physical properties., Comment: 15 pages, 4 figures

The strategy of band convergence of multi-valley conduction bands or multi-peak valence bands has been widely used to search or improve thermoelectric materials. However, the phonon-assisted intervalley scatterings due to multiple band degeneracy are usually neglected in the thermoelectric community. In this work, we investigate the (thermo)electric properties of non-polar monolayer β- and α-antimonene considering full mode- and momentum-resolved electron–phonon interactions. We also analyze thoroughly the selection rules on electron–phonon matrix-elements using group-theory arguments. Our calculations reveal strong intervalley scatterings between the nearly degenerate valley states in both β- and α-antimonene, and the commonly-used deformation potential approximation neglecting the dominant intervalley scattering gives inaccurate estimations of the electron–phonon scattering and thermoelectric transport properties. By considering full electron–phonon interactions based on the rigid-band approximation, we find that, the maximum value of the thermoelectric figure of merits zT at room temperature reduces to 0.37 in β-antimonene, by a factor of 5.7 compared to the value predicted based on the constant relaxation-time approximation method. Our work not only provides an accurate prediction of the thermoelectric performances of antimonenes, which reveals the key role of intervalley scatterings in determining the electronic part of zT, but also exhibits a computational framework for thermoelectric materials.

For over 100 years, the group-theoretic characterization of crystalline solids has provided the foundational language for diverse problems in physics and chemistry. However, the group theory of crystals with commensurate magnetic order has remained incomplete for the past 70 years, due to the complicated symmetries of magnetic crystals. In this work, we complete the 100-year-old problem of crystalline group theory by deriving the small corepresentations, momentum stars, compatibility relations, and magnetic elementary band corepresentations of the 1,421 magnetic space groups (MSGs), which we have made freely accessible through tools on the Bilbao Crystallographic Server. We extend Topological Quantum Chemistry to the MSGs to form a complete, real-space theory of band topology in magnetic and nonmagnetic crystalline solids – Magnetic Topological Quantum Chemistry (MTQC). Using MTQC, we derive the complete set of symmetry-based indicators of electronic band topology, for which we identify symmetry-respecting bulk and anomalous surface and hinge states., The band topology of nonmagnetic crystals can be characterized by Topological Quantum Chemistry (TQC), whereas the band topology of magnetic crystals remains unexplored. Here, the authors extend TQC to the magnetic space groups to form a complete, real-space theory of band topology in magnetic and nonmagnetic crystalline solids.

The existence of topological hinge states is a key signature for a newly proposed class of topological matter, the second-order topological insulators. In the present paper, a universal mechanism to generate chiral hinge states in the ferromagnetic axion insulator phase is introduced, which leads to an exotic transport phenomenon, the quantum anomalous Hall effect (QAHE) on some particular surfaces determined by both the crystalline symmetry and the magnetization direction. A realistic material system, Sm-doped Bi2Se3, is then proposed to realize such exotic hinge states by combining first-principles calculations and Green’s function techniques. A physically accessible way to manipulate the surface QAHE is also proposed, which makes it very different from the QAHE in ordinary 2D systems. The second-order topological states—chiral hinge states—are predicted in axion insulators, ferromagnetic insulating materials with quantized electromagnetic response. The authors predict such states to occur in Sm-doped Bi2Se3.

The successful commercial applications as thermoelectric devices and, due to their exotic electronic properties, as topological insulators of bismuth telluride (Bi2Te3) and bismuth selenide (Bi2Se3) have stimulated research interest on Bi2Se3/Bi2Te3-based chemical compounds. Based on the first-principles calculations, we investigate the electronic, optical, vibrational and transport properties of new monolayer Bi2TeSe2 obtained by transmuting one Se atom into its neighboring Te atom in the same group from Bi2Se3. We find that the monolayer Bi2TeSe2 maintains a stable hexagonal structure up to 700 K. Monolayer Bi2TeSe2 possesses a direct bandgap of 0.29 eV due to the strong spin–orbit coupling effects, and it remains a direct semiconductor for strains in a moderate range. The optical absorption covers a wide range from the green region to the ultraviolet region, which may lead to applications in optoelectronic devices like saturable absorbers. An extremely high electron mobility of 20 678 cm2 V−1 s−1 along the zigzag direction can be achieved by strain engineering with −6% compressive strain, which is nearly ten times larger than the intrinsic mobility. These indicate that monolayer Bi2TeSe2 is a promising candidate for future high-speed (opto)electronic devices.

Two dimensional materials have been regarded as promising candidates for photocatalytic water splitting. Herein, we systematically investigated the potential of a novel two dimensional penta-X2C (X = P, As, Sb) family for photocatalytic water splitting by means of density functional theory. The penta-X2C family consists of semiconductors with indirect band gaps of 2.64 eV, 2.09 eV and 1.35 eV for X = P, As and Sb, respectively. Notably, the band edge positions of penta-P2C and penta-As2C can perfectly satisfy the redox potentials of photocatalytic water splitting via strain engineering, whereas penta-Sb2C only meets the reduction potential. The ultrahigh (up to 103–105 cm2 V−1 s−1) and anisotropic carrier mobilities are crucial to suppressing the photogenerated electron-hole pair recombination. Meanwhile, the penta-X2C family exhibits excellent light absorption in the visible-ultraviolet region, favorable for the utilization of sunlight. In addition, compared with other common 2D materials such as graphene and h-BN, the penta-X2C family possesses a relatively smaller Young's modulus and larger critical strain, while penta-X2C have large negative Poisson's ratios of −0.103, −0.079 and −0.077, respectively. These results testify that the penta-X2C family has potential applications not only in photocatalytic water splitting but also in designing 2D electromechanical and optoelectronic devices.

Exosomal programmed cell death ligand 1 (exoPD-L1) has emerged as a promising biomarker for cancer diagnosis and immunotherapy outcome prediction. However, the existing quantitation methods are incapable of addressing the heterogeneity of exoPD-L1 glycosylation, which has been demonstrated to be the institutional basis for PD-L1/PD-1 interaction and the crucial participant in inhibiting the activity of CD8

Exosomal glycoproteins play important roles in many physiological and pathological functions. Herein, we developed a dual labeling strategy based on a protein-specific aptamer tagging and metabolic glycan labeling for visualizing glycosylation of specific proteins on exosomes. The glycosylation of exosomal PD-L1 (exoPD-L1) was imaged in situ using intramolecular fluorescence resonance energy transfer (FRET) between fluorescent PD-L1 aptamers bound on exoPD-L1 and fluorescent tags on glycans introduced via metabolic glycan labeling. This method enables in situ visualization and biological function study of exosomal protein glycosylation. Exosomal PD-L1 glycosylation was confirmed to be required in interaction with PD-1 and participated in inhibiting of CD8+ T cell proliferation. This is an efficient and non-destructive method to study the presence and function of exosomal protein-specific glycosylation in situ, which provides a powerful tool for exosomal glycoproteomics research.

Topological electronic flatten bands near or at the Fermi level are a promising avenue towards unconventional superconductivity and correlated insulating states. However, the related experiments are mostly limited to the engineered materials, such as moire systems. Here we present a catalogue of all the three-dimensional stoichiometric materials with flat bands around the Fermi level that exist in nature. We consider 55,206 materials from the Inorganic Crystal Structure Database catalogued using the Topological Quantum Chemistry website which provides their structural parameters, space group (SG), band structure, density of states and topological characterization. We combine several direct signatures and properties of band flatness to a high-throughput analysis of all crystal structures. In particular, we identify materials hosting line-graph or bipartite sublattices - either in two or three dimensions - likely leading to flat bands. From this trove of information, we create the Materials Flatband Database website, a powerful search engine for future theoretical and experimental studies. We use it to extract a curated list of 2,379 materials, with among them 345 promising candidates, potentially hosting flat bands whose charge centers are not strongly localized on the atomic sites. We showcase five representative materials: KAg[CN]2 in SG 163 $(P\bar{3}1c)$, Pb2Sb2O7 in SG 227 $(Fd\bar{3}m)$, Rb2CaH4 in SG 139 $(I4/mmm)$, Ca2NCl in SG 166 $(R\bar{3}m)$ and WO3 in SG 221 $(Pm\bar{3}m)$. We provide a theoretical explanation for the origin of their flat bands close to the Fermi energy using the $S$-matrix method introduced in a parallel work [Calugaru et al., Nature Physics 18, 185 (2022)]., Comment: 16+162 pages, 21 tables, 71 figures, published version. This updated version contains an additional appendix providing ferromagnetic calculations for four flat-band materials. Acknowledgements have been fixed

Recently, excitonic solar cells (XSCs) with high photovoltaic performance have raised research interests because of their high power conversion efficiencies (PCEs). Herein, by using first-principles calculations, we predict that γ-BX (X = S, Se, Te) monolayers are direct semiconductors with the band gaps of 2.94, 2.71, and 1.32 eV, respectively, and maintain semiconduction in the broad strain range of 0% ≤ δ ≤ 5%. The moderate direct band gap, high transport property, dramatically high absorption from visible to the ultraviolet region, and extraordinary excitonic behavior of monolayer γ-BTe, render it promising for next-generation optoelectronic and photovoltaic devices. By choosing monolayer GeP