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Register a new userRobust large-gap topological insulator phase in transition-metal chalcogenide ZrTe$_4$Se
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Based on density functional theory (DFT), we investigate the electronic properties of bulk and single-layer ZrTe$_4$Se. The band structure of bulk ZrTe$_4$Se can produce a semimetal-to-topological insulator (TI) phase transition under uniaxial strain. The maximum global band gap is 0.189 eV at the 7% tensile strain. Meanwhile, the Z$_2$ invariants (0; 110) demonstrate conclusively it is a weak topological insulator (WTI). The two Dirac cones for the (001) surface further confirm the nontrivial topological nature. The single-layer ZrTe$_4$Se is a quantum spin Hall (QSH) insulator with a band gap 86.4 meV and Z$_2$=1, the nontrivial metallic edge states further confirm the nontrivial topological nature. The maximum global band gap is 0.211 eV at the tensile strain 8%. When the compressive strain is more than 1%, the band structure of single-layer ZrTe$_4$Se produces a TI-to-semimetal transition. These theoretical analysis may provide a method for searching large band gap TIs and platform for topological nanoelectronic device applications.
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We use first-principles methods to reveal that in ZrTe$_5$, a layered van der Waals material like graphite, atomic displacements corresponding to five of the six zone-center A$_g$ (symmetry-preserving) phonon modes can drive a topological phase transition from strong to weak topological insulator with a Dirac semimetal state emerging at the transition, giving rise to a Dirac topology surface in the multi-dimensional space formed by the A$_g$ phonon modes. This implies that the topological phase transition in ZrTe$_5$ can be realized with many different settings of external stimuli that are capable of penetrating through the phonon-space Dirac surface without breaking the crystallographic symmetry. Furthermore, we predict that domains with effective mass of opposite signs can be created by laser pumping and will host Weyl modes of opposite chirality propagating along the domain boundaries. Studying phonon-space topology surfaces provides a new route to understanding and utilizing the exotic physical properties of ZrTe$_5$ and related quantum materials.
Two-dimensional (2D) topological insulator (TI) have been recognized as a new class of quantum state of matter. They are distinguished from normal 2D insulators with their nontrivial band-structure topology identified by the $Z_2$ number as protected by time-reversal symmetry (TRS). 2D TIs have intriguing spin-velocity locked conducting edge states and insulating properties in the bulk. In the edge states, the electrons with opposite spins propagate in opposite directions and the backscattering is fully prohibited when the TRS is conserved. This leads to quantized dissipationless two-lane highway for charge and spin transportation and promises potential applications. Up to now, only very few 2D systems have been discovered to possess this property. The lack of suitable material obstructs the further study and application. Here, by using first-principles calculations, we propose that the functionalized MXene with oxygen, M$_2$CO$_2$ (M=W, Mo and Cr), are 2D TIs with the largest gap of 0.194 eV in W case. They are dynamically stable and natively antioxidant. Most importantly, they are very likely to be easily synthesized by recent developed selective chemical etching of transition-metal carbides (MAX phase). This will pave the way to tremendous applications of 2D TIs, such as ideal conducting wire, multifunctional spintronic device, and the realization of topological superconductivity and Majorana modes for quantum computing.
The intrinsic magnetic topological insulators MnBi$_2$X$_4$ (X = Se, Te) are promising candidates in realizing various novel topological states related to symmetry breaking by magnetic order. Although much progress had been made in MnBi$_2$Te$_4$, the study of MnBi$_2$Se$_4$ has been lacking due to the difficulty of material synthesis of the desired trigonal phase. Here, we report the synthesis of multilayer trigonal MnBi$_2$Se$_4$ with alternating-layer molecular beam epitaxy. Atomic-resolution scanning transmission electron microscopy (STEM) and scanning tunneling microscopy (STM) identify a well-ordered multilayer van der Waals (vdW) crystal with septuple-layer base units in agreement with the trigonal structure. Systematic thickness-dependent magnetometry studies illustrate the layered antiferromagnetic ordering as predicted by theory. Angle-resolved photoemission spectroscopy (ARPES) reveals the gapless Dirac-like surface state of MnBi$_2$Se$_4$, which demonstrates that MnBi$_2$Se$_4$ is a topological insulator above the magnetic ordering temperature. These systematic studies show that MnBi$_2$Se$_4$ is a promising candidate for exploring the rich topological phases of layered antiferromagnetic topological insulators.
Quasi-one-dimensional (1D) materials provide a superior platform for characterizing and tuning topological phases for two reasons: i) existence for multiple cleavable surfaces that enables better experimental identification of topological classification, and ii) stronger response to perturbations such as strain for tuning topological phases compared to higher dimensional crystal structures. In this paper, we present experimental evidence for a room-temperature topological phase transition in the quasi-1D material Bi$_4$I$_4$, mediated via a first order structural transition between two distinct stacking orders of the weakly-coupled chains. Using high resolution angle-resolved photoemission spectroscopy on the two natural cleavable surfaces, we identify the high temperature $beta$ phase to be the first weak topological insulator with gapless Dirac cones on the (100) surface and no Dirac crossing on the (001) surface, while in the low temperature $alpha$ phase, the topological surface state on the (100) surface opens a gap, consistent with a recent theoretical prediction of a higher-order topological insulator beyond the scope of the established topological materials databases that hosts gapless hinge states. Our results not only identify a rare topological phase transition between first-order and second-order topological insulators but also establish a novel quasi-1D material platform for exploring unprecedented physics.
We report spin- and angle-resolved photoemission studies of a topological insulator from the infinitely adaptive series between elemental Bi and Bi$_2$Se$_3$. The compound, based on Bi$_4$Se$_3$, is a 1:1 natural superlattice of alternating Bi$_2$ layers and Bi$_2$Se$_3$ layers; the inclusion of S allows the growth of large crystals, with the formula Bi$_4$Se$_{2.6}$S$_{0.4}$. The crystals cleave along the interfaces between the Bi$_2$ and Bi$_2$Se$_3$ layers, with the surfaces obtained having alternating Bi or Se termination. The resulting terraces, observed by photoemission electron microscopy, create avenues suitable for the study of one-dimensional topological physics. The electronic structure, determined by spin- and angle- resolved photoemission spectroscopy, shows the existence of a surface state that forms a large, hexagonally shaped Fermi surface around the $Gamma$ point of the surface Brillouin zone, with the spin structure indicating that this material is a topological insulator.
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