Two-dimensional monolayer BiSnO3: a novel wide-band-gap semiconductor with high stability and strong ultraviolet absorption.

The exploration of two-dimensional (2D) wide-band-gap semiconductors (WBGSs) holds significant scientific and technological importance in the field of condensed matter physics and is actively being pursued in optoelectronic research. In this study, we present the discovery of a novel WBGS, namely monolayer BiSnO3, using first-principles calculations in conjunction with the quasi-particle G0W0approximation. Our calculations confirm that monolayer BiSnO3exhibits moderate cleavage energy, positive phonon modes, mechanical resilience, and high temperature resistance (up to 1000 K), which demonstrate its structural stability, flexibility, and potential for experimental realization. Furthermore, band-structure calculations reveal that monolayer BiSnO3is a typical WBGS material with a band-gap energy (Eg) of 3.61 eV and possesses a unique quasi-direct electronic feature due to its quasi-flat valence band. The highest occupied valence flat-band originates from the electronic hybridization between Bi-6pand O-2pstates, which are in close proximity to the Fermi level. Remarkably, monolayer BiSnO3exhibits a high absorption capacity for ultraviolet light spanning the UVA to UVC regions, displaying optical isotropy absorption and an unusual excitonic effect. These intriguing structural and electronic properties establish monolayer BiSnO3as a promising candidate for the development of new multi-function-integrated electronic and optoelectronic devices in the emerging field of 2D WBGSs.

Electride pureα-Zr: interstitial electrons induced type-II nodal line.

Electrides have attracted significant attention in the fields of physics, materials science, and chemistry due to their distinctive electron properties characterized by weak nuclear binding. In this study, based on first-principles calculations and symmetry analysis, we report that the pure zirconium with alpha-phase (α-Zr) is expected to be the electrically neutral electride with topological nodal loop. Furthermore, the nodal loop located at thekz= 0 plane exhibits a clear drumhead-like surface state. The energy levels of the topological nodal loop can be regulated by applying uniaxial strain, resulting in the topological nodal loop being closer to the Fermi level. Remarkably, the work function of the electride Zr shows a significant anisotropy along the (001), (100), and (110) directions, particularly with a low work function of 3.14 eV along the (110) surface. Therefore, we predict thatα-Zr provides a promising platform for future research on topological electrides.

Honeycomb Electron Lattice Induced Dirac Fermion with Trigonal Warping in Bilayer Electrides.

Emergent fermions arising from the excess electrons of electrides provide a new perspective for exploring semimetal states with unique Fermi surface geometries. In this study, a class of unique two-dimensional (2D) highly anisotropic Dirac fermions is designed using a sandwich structure. Based on the structural design and first-principles calculations, 2D electride MB (M = Ca/Sr, B = Cl/Br/I) is an ideal candidate material. The excess electrons of the bilayer MB could be stably localized in the interstitial cavities, constructing a natural zigzag honeycomb electron sublattice that further forms a Dirac fermion. Compared with traditional Dirac semimetals, 2D Dirac electrides exhibited rich physical properties: i) The Fermi surface shows trigonal warping in low-energy regions. In particular, the geometry of the Fermi surface determines the high anisotropy of the Fermi velocity. ii) A pair of Dirac fermions are protected by three-fold rotational symmetry and exhibit strong robustness. iii) Electride MB possesses a lower work function that strongly correlates with the surface area of the emission channel. Based on these properties, an electron-emitting device with multifunctional applications is fabricated. Therefore, this study provides an ideal platform for studying potential entanglement between structures, electrides, and topological states.

Drumhead surface states promoted hydrogen evolution reactions in type-II nodal-line topological catalyst Mg3Bi2.

An excellent catalyst generally meets three indicators: high electron mobility, high surface density of states and low Gibbs free energy (ΔG) [H. Luo et al. Nat. Rev. Phys., 2022, 4, 611-624]. Recent studies have confirmed that topological materials exhibit more advantages than conventional precious metals with regard to the above-mentioned indicators. Herein, based on DFT calculations and symmetry analysis, we discovered for the first time that the topological surface states of Mg3Bi2 with a Kagome lattice promote hydrogen evolution reactions (HERs). In particular, there exists a snake-like type-II nodal loop (NL), located on kz = 0 plane in Mg3Bi2. Besides, the NL forms a topologically protected drumhead surface state on the (001) surface. It was found that the ΔG (0.176 eV) value of the (001) surface is comparable to that of the precious metal Pt. Then, through hole doping and strain regulation, it was found that the catalytic activity of Mg3Bi2 is closely related to the drumhead surface state formed by NL. With the above-mentioned results, this study not only provides a promising candidate material for hydrogen electrolysis, but also deepens our understanding of the dominant factors of NL semimetals for the catalytic activity.

Magnetic Electrides: High-Throughput Material Screening, Intriguing Properties, and Applications.

Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been discovered in recent years, magnetic electrides have received limited attention, with few investigations into their fundamental physics and practical applications. In this work, 51 magnetic electrides (12 antiferromagnetic, 13 ferromagnetic, and 26 interstitial-magnetic) were identified using high-throughput computational screening methods and the latest Materials Project database. Based on their compositions, these magnetic electrides can be classified as magnetic semiconductors, metals, or half-metals, each with unique topological states and excellent catalytic performance for N2 fixation due to their low work functions and excess electrons. The novel properties of magnetic electrides suggest potential applications in spintronics, topological electronics, electron emission, and as high-performance catalysts. This work marks the beginning of a new era in the identification, investigation, and practical applications of magnetic electrides.

Multifold Fermions and Fermi Arcs Boosted Catalysis in Nanoporous Electride 12CaO·7Al2 O3.

Topological materials have been recently regarded as ideal catalysts for heterogeneous reactions due to their surface metallic states and high carrier mobility. However, the underlying relationship between their catalytic performance and topological states is under debate. It has been discovered that the electride 12CaO·7Al2 O3 (C12A7:4e- ) hosts multifold fermions and Fermi arcs on the (001) surface near the Fermi level due to the interstitial electrons. Through the comparison of catalytic performance under different doping and strain conditions, based on the hydrogen evolution process, it has been demonstrated that the excellent catalytic performance indeed originates from topological properties. A linear relationship between the length of Fermi arcs, and Gibbs free energy (ΔGH* ) has been found, which not only provides the direct evidence to link the enhanced catalytic performance and surface Fermi arc states, but also fully clarifies the fundamental mechanism in topological catalysis.

Theoretical realization of hybrid Weyl state and associated high catalytic performance for hydrogen evolution in NiSi.

For electrochemical hydrogen evolution reaction (HER), developing high-performance catalysts without containing precious metals have been a major research focus in the present. Herein, we show the feasibility of HER catalytic enhancement in Ni-based materials based on topological engineering from hybrid Weyl states. Via a high-throughput computational screening from ∼140,000 materials, we identify that a chiral compound NiSi is a hybrid Weyl semimetal (WSM) showing bulk type-I and type-II Weyl nodes and long surface Fermi arcs near the Fermi level. Sufficient evidences verify that topological charge carriers participate in the HER process, and make the certain surface of NiSi highly active with the Gibbs free energy nearly zero (0.07 eV), which is even lower than Pt and locates on the top of the volcano plots. This work opens up a new routine to develop no-precious-metal-containing HER catalysts via topological engineering, rather than traditional defect engineering, doping engineering, or strain engineering.

Novel topological states of nodal points and nodal rings in 2D planar octagon TiB4.

Topological states of matter in two-dimensional (2D) materials have received increasing attention due to their potential applications in nanoscale spintronics. Here, we report the presence of unique topological electronic properties in a 2D planar octagon TiB4 compound. Particularly, without considering the spin-orbit coupling (SOC), we found that the material showed a coexistence of novel quadratic node (QN), and two different types of nodal rings (NRs), namely type-I and type-II. The protection mechanism of fermions has been fully clarified in this study. Furthermore, these fermions showed clear edge states. It is worth noting that QN had a topological charge of 2 since it is different from linear nodes and exhibit clear Fermi arc edge states. Under lattice strain, we found that the system could further exhibit rich topological phase transition. When SOC was included, we determined that these crossing points open very tiny energy gaps, which were smaller than previously reported 3D and 2D examples. These results show that monolayer TiB4 is an excellent nodal point and nodal ring semimetal, which also provides a feasible member for studying potential entanglements among multiple fermions.

Spin-Orbit Coupling-Determined Topological Phase: Topological Insulator and Quadratic Dirac Semimetals.

Our work reveals a class of three-dimensional materials whose main features are dominated by d-orbital states. Their unique properties are derived from the low-energy states t2g. Without spin-orbital coupling (SOC), we find a triple degenerate point with a quadratic dispersion, demonstrated by an effective Hamiltonian. When SOC is included, the sign of SOC could determine the topological phases of materials: a negative SOC contributes a Dirac semimetal phase with a quadratic energy dispersion, whereas a positive SOC leads to a strong topological insulator phase. There exist clear surface states for the corresponding topological phases. Very interestingly, by application of a triaxial strain, the sequence of bands can be exchanged, as do the topological phases. In particular, there exists a 6-fold degenerate point under a critical strain. Furthermore, we use a uniaxial compressive/tensile strain, changing the quadratic Dirac point into a linear Dirac/strong topological insulator phase.

Weyl Fermions in VI3 Monolayer.

We report the presence of a Weyl fermion in VI3 monolayer. The material shows a sandwich-like hexagonal structure and stable phonon spectrum. It has a half-metal band structure, where only the bands in one spin channel cross the Fermi level. There are three pairs of Weyl points slightly below the Fermi level in spin-up channel. The Weyl points show a clean band structure and are characterized by clear Fermi arcs edge state. The effects of spin-orbit coupling, electron correlation, and lattice strain on the electronic band structure were investigated. We find that the half-metallicity and Weyl points are robust against these perturbations. Our work suggests VI3 monolayer is an excellent Weyl half-metal.

Magnetism, half-metallicity, and topological signatures in Fe2-xVxPO5 (x = 0, 0.5, 1, 1.5, 2) materials: a potential class of advanced spintronic materials.

Novel spintronic materials combining both magnetism and nontrivial topological electronic structures have attracted increasing attention recently. Here, we systematically studied the doping effects, magnetism, half-metallicity, and topological properties in the family of Fe2-xVxPO5 (x = 0, 0.5, 1, 1.5, 2) compounds. Our results show that Fe2PO5 takes an antiferromagnetic (AFM) ordering with a zero total magnetic moment. Meanwhile, the material hosts a Dirac nodal line and a Weyl nodal line near the Fermi level. V2PO5 is a ferromagnetic (FM) nodal line half-metal with a 100% spin-polarized Weyl nodal line. After doping, we find that Fe1.5V0.5PO5, Fe1V1PO5 and Fe0.5V1.5PO5 all take ferrimagnetic (FiM) ordering, with the Fe and V atoms taking opposite spin directions. Both Fe1.5V0.5PO5 and Fe0.5V1.5PO5 are FiM half-metals. Meanwhile, they show several pairs of fully spin-polarized Weyl points near the Fermi level. Fe1V1PO5 is a FiM semiconductor with different sizes of band gaps in different spin channels. These Fe2-xVxPO5 materials not only provide a good research platform to study the novel properties combining magnetism and nontrivial band topology, but also have promising applications in spintronic applications.

A nonsymmorphic-symmetry-protected hourglass Weyl node, hybrid Weyl node, nodal surface, and Dirac nodal line in Pd4X (X = S, Se) compounds.

Nonsymmorphic symmetry has been proved to protect band crossings in topological semimetals/metals. In this work, based on the symmetry analysis and first-principles calculations, we reveal rich topological phases in compounds Pd4X (X = S, Se), which are protected by nonsymmorphic symmetry. In the absence of spin-orbit coupling (SOC), it shows the coexistence of the type-I Weyl point and type-II Weyl point. Here, due to the screw rotation, the type-I Weyl point takes an hourglass form. However, this hourglass Weyl point can be gapped in the presence of SOC. Furthermore, a combination of nonsymmorphic twofold screw-rotational symmetry and time-reversal symmetry protects a nodal surface. Particularly, this nodal surface is robust against SOC. In addition, a combination of the glide mirror and time-reversal symmetry contributes a nodal line of double degeneracy. In the presence of SOC, there emerges hybridization of type-I and type-II Weyl points. Meanwhile, there also appears a Dirac nodal line-a fourfold degenerate nodal line under SOC, which is protected by nonsymmorphic symmetries. Our works suggest realistic materials to study Weyl nodes of type-I and type-II, and their hybridization, as well as symmetry-protected nodal surfaces and Dirac nodal lines.

Palladium oxide: an excellent topological electronic material with 0-D and 1-D band crossings and definite nontrivial surface states.

Because of their promising applications in electronics, topological materials have been much investigated recently. Here, we propose that palladium oxide (PdO) is an excellent topological semimetal with 0-D and 1-D band crossings and definite nontrivial surface states. The 0-D band crossing produces a pair of triply degenerate nodal points, and the 1-D band crossings form two nodal loops in PdO. After spin-orbit coupling (SOC) is included, the triply degenerate nodal points transform into Dirac points, and the nodal loops open small gaps. The SOC gaps at the nodal loops are comparable or lower than those of typical nodal loop materials. These results suggest that PdO can naturally host multiple fermions. Remarkably, all the fermions in PdO manifest definite nontrivial surface states, whereas triply degenerate nodal points and Dirac fermions show Fermi arc surface states, and the nodal loop fermion shows drumhead surface states. The topological band structure for the fermions and their nontrivial surface states are quite promising to be detected in future experiments.

Ternary compound HfCuP: An excellent Weyl semimetal with the coexistence of type-I and type-II Weyl nodes.

In most Weyl semimetal (WSMs), the Weyl nodes with opposite chiralities usually have the same type of band dispersions (either type-I or type-II), whereas realistic candidate materials hosting different types of Weyl nodes have not been identified to date. Here we report for the first time that, a ternary compound HfCuP, is an excellent WSM with the coexistence of type-I and type-II Weyl nodes. Our results show that, HfCuP totally contains six pairs of type-I and six pairs of type-II Weyl nodes in the Brillouin zone, all locating at the H-K path. These Weyl nodes situate slightly below the Fermi level, and do not coexist with other extraneous bands. The nontrivial band structure in HfCuP produces clear Fermi arc surface states in the (1 0 0) surface projection. Moreover, we find the Weyl nodes in HfCuP can be effectively tuned by strain engineering. These characteristics make HfCuP a potential candidate material to investigate the novel properties of type-I and type-II Weyl fermions, as well as the potential entanglements between them.

Electronic structure, doping effect and topological signature in realistic intermetallics Li3-xNaxM (x = 3, 2, 1, 0; M = N, P, As, Sb, Bi).

Topological aspects of electronic structures have received intensive research interest in recent years. Here, we systematically investigate the electronic structure, doping effect and topological signature in a family of realistic compounds Li3-xNaxM (x = 3, 2, 1, 0; M = N, P, As, Sb, Bi). Without considering SOC, their electronic band structures show a doubly degenerate nodal line (NL) near the Fermi level in the Γ-A path. In addition, some compounds including Li2NaN, LiNa2N, Na3N and Na3Bi also exhibit one (or two) pair(s) of triply-degenerate nodal points (TDNPs) in the Γ-A path, locating at both sides of the Γ point. When SOC is taken into account, the band degeneracy of the NLs splits, and the scale of band splitting follows a positive correlation with the atomic weight of the M elements. Due to the band splitting by SOC, most of the Li3-xNaxM compounds show a pair of Dirac points (DPs) near the Fermi level. Very interestingly, we find that these DPs possess different types of band dispersions, namely type-I, type-II and the critical-type. The Fermi arcs from the DPs are identified. Our results indicate that Li3-xNaxM compounds are good candidates to study the novel properties of NLs, TDNPs, and DPs with different slopes of band dispersions.