Topological surface states of Bi2Te2Se are robust against surface chemical modification

The robustness of the Dirac‐like electronic states on the surfaces of topological insulators (TIs) during materials process‐ing is a prerequisite for their eventual device application. Here, the (001) cleavage surfaces of crystals of the topological insulator Bi₂Te₂Se (BTS) were subjected to several surface chemical modification procedures that are common for electronic materials. Through measurement of Shubnikov–de Hass (SdH) oscillations, which are the most sensitive measure of their quality, the surface states of the treated surfaces were compared to those of pristine BTS that had been exposed to ambient conditions. In each case – surface oxidation, deposition of thin layers of Ti or Zr oxides, or chemical modification of the surface oxides – the robustness of the topological surface electronic states was demonstrated by noting only very small changes in the frequency and amplitude of the SdH oscillations. (© 2014 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Determination of the surface states from the ultrafast electronic states in a thermoelectric material

We reveal the electronic structure in Yb Cd₂Sb₂,a thermoelectric material,by angle-resolved photoemission spectroscopy(ARPES)and time-resolved ARPES(tr ARPES).Specifically,three bulk bands at the vicinity of the Fermi level are evidenced near the Brillouin zone center,consistent with the density functional theory(DFT)calculation.It is interesting that the spin-unpolarized bulk bands respond unexpectedly to right-and left-handed circularly polarized probe.In addition,a hole band of surface states,which is not sensitive to the polarization of the probe beam and is not expected from the DFT calculation,is identified.We find that the non-equilibrium quasiparticle recovery rate is much smaller in the surface states than that of the bulk states.Our results demonstrate that the surface states can be distinguished from the bulk ones from a view of time scale in the nonequilibrium physics.     

拓扑绝缘体薄膜和有限尺寸效应

拓扑绝缘体是近年来发现的一类新的量子材料,已成为凝聚态物理的研究热点领域.厚度仅几纳米的拓扑绝缘体薄膜不但具有奇特的物理性质,而且还是拓扑绝缘体应用于平面器件的基础.文章以Bi2Se3为例,介绍了Bi2Se3家族拓扑绝缘体薄膜的分子束外延生长以及其能带、自旋结构和拓扑性质随层厚的演化.这些结果为人工调控拓扑绝缘体的电子结构和物理性质提供了指导.     

Topological surface states in lead-based ternary telluride Pb(Bi(1-x)Sb(x))2Te4

We have performed angle-resolved photoemission spectroscopy on Pb(Bi(1-x)Sb(x))2Te4, which is a member of lead-based ternary tellurides and has been theoretically proposed as a candidate for a new class of three-dimensional topological insulators. In PbBi2Te4, we found a topological surface state with a hexagonally deformed Dirac-cone band dispersion, indicating that this material is a strong topological insulator with a single topological surface state at the Brillouin-zone center. Partial replacement of Bi with Sb causes a marked change in the Dirac carrier concentration, leading to the sign change of Dirac carriers from n type to p type. The Pb(Bi(1-x)Sb(x))2Te4 system with tunable Dirac carriers thus provides a new platform for investigating exotic topological phenomena.     

Ac Josephson effect in Corbino-geometry Josephson junctions constructed on Bi2Te3 surface

Recently, a Corbino-geometry type of Josephson junction constructed on the surface of topological insulators has been proposed for hosting and braiding Majorana zero modes. As a first step to test this proposal, we successfully fabricated Corbino-geometry Josephson junctions (JJs) on the surface of Bi₂Te₃ flakes. Ac Josephson effect with fractional Shapiro steps was observed in the Corbino-geometry JJs while the flux in the junction area was quantized. By analyzing the experimental data using the resistively shunted Josephson junction model, we found that the Corbino-geometry JJs exhibit a skewed current—phase relation due to its high transparency. The results suggest that Corbino-geometry JJs constructed on the surface of topological insulators may provide a promising platform for studying Majorana-related physics.     

Electronic properties and topological phases of ThXY(X= Pb,Au, Pt and Y= Sb,Bi, Sn) compounds

The electronic properties and topological phases of Th XY(X = Pb, Au, Pt, Pd and Y = Sb, Bi, Sn) compounds in the presence of spin–orbit coupling, using density functional theory are investigated. The Th Pt Sn compound is stable in the ferromagnetic phase and the other Th XY compounds are stable in nonmagnetic phases. Band structures of these compounds in topological phases(insulator or metal) and normal phases within generalized gradient approximation(GGA) and Engel–Vosko generalized gradient approximation(GGA EV) are compared. The Th Pt Sn, Th Pt Bi, Th Pt Sb, Th Pd Bi, and Th Au Bi compounds have topological phases and the other Th XY compounds have normal phases. Band inversion strengths and topological phases of these compounds at different pressure are studied. It is seen that the band inversion strengths of these compounds are sensitive to pressure and for each compound a second-order polynomial fitted on the band inversion strengths–pressure curves.     

Spin polarization and transport of surface states in the topological insulators Bi2Se3 and Bi2Te3 from first principles

We investigate the band dispersion and the spin texture of topologically protected surface states in the bulk topological insulators Bi2Se3 and Bi2Te3 by first-principles methods. Strong spin-orbit entanglement in these materials reduces the spin polarization of the surface states to ～50% in both cases; this reduction is absent in simple models but of important implications to essentially any spintronic application. We propose a way of controlling the magnitude of spin polarization associated with a charge current in thin films of topological insulators by means of an external electric field. The proposed dual-gate device configuration provides new possibilities for electrical control of spin.     

Photoelectric properties of In/p-(Cu, Ag)Ga(Se, Te)2 surface-barrier structures

Based on single crystals of AgGaSe₂, AgGaTe₂, CuGaTe₂ of the p-type, surface-barrier structures were manufactured by vacuum thermal deposition on illumination of which the photovoltaic effect was observed. It is established that the longwave edge of the photosensitivity of such structures possesses several inflections attributable to photoactive absorption involving paracipation of levels of lattice defects. It is shown that In/p-(Cu, Ag)Ga(Se, Te)₂ surface-barrier structures can be used as wide-band transducers and photoanalyzers of linearily polarized radiation. Translated from Zhurrnal Prikladnoi Spektroskopii, Vol. 66, No. 1, pp. 141–144, January–February, 1999.     

Theoretical study of influencing factors on the dispersion of bulk band-gap edges and the surface states in topological insulators Bi2Te3 and Bi2Se3

The dispersion of the band-gap edge states in bulk topological insulators Bi₂Te₃ and Bi₂Se₃ is considered within density functional theory. The dependences of this dispersion both on the approximation used for an exchange-correlation functional at fixed unit cell parameters and atomic positions and on these parameters and positions that are obtained upon structural relaxation performed using a certain approximated functional are analyzed. The relative position of the Dirac point of topologically protected surface states and the valence band maximum in the surface electronic structure of the topological insulators is discussed.     

Fundamental and transport properties of ZnX,CdX and HgX (X = S,Se, Te) compounds

We have performed ab initio self-consistent calculations based on full potential linear augmented plane-wave method (FP-LAPW) with the local density approximation (LDA) and generalised gradient approximation (GGA) to investigate the relativistic effects on the structural, electronic, transport and optical properties of II–VI compounds. We mainly show that the stabilisation (destabilisation) of s, p*(p) orbital energies reduces the lattice parameters of II–VI compounds, the band gaps and the effective masses. This, however, induces strong spin–orbit splitting of heavier II–VI compounds.     

Electronic structure,Dirac points and Fermi arc surface states in three-dimensional Dirac semimetal Na_3Bi from angle-resolved photoemission spectroscopy

The three-dimensional(3D) Dirac semimetals have linearly dispersive 3D Dirac nodes where the conduction band and valence band are connected. They have isolated 3D Dirac nodes in the whole Brillouin zone and can be viewed as a 3D counterpart of graphene. Recent theoretical calculations and experimental results indicate that the 3D Dirac semimetal state can be realized in a simple stoichiometric compound A_3Bi(A = Na, K, Rb). Here we report comprehensive high-resolution angle-resolved photoemission(ARPES) measurements on the two cleaved surfaces,(001) and(100), of Na_3Bi. On the(001) surface, by comparison with theoretical calculations, we provide a proper assignment of the observed bands, and in particular, pinpoint the band that is responsible for the formation of the three-dimensional Dirac cones. We observe clear evidence of 3D Dirac cones in the three-dimensional momentum space by directly measuring on the k_x–k_y plane and by varying the photon energy to get access to different out-of-plane k_zs. In addition, we reveal new features around the Brillouin zone corners that may be related with surface reconstruction. On the(100) surface, our ARPES measurements over a large momentum space raise an issue on the selection of the basic Brillouin zone in the(100) plane. We directly observe two isolated 3D Dirac nodes on the(100) surface. We observe the signature of the Fermi-arc surface states connecting the two 3D Dirac nodes that extend to a binding energy of ~150 me V before merging into the bulk band. Our observations constitute strong evidence on the existence of the Dirac semimetal state in Na_3Bi that are consistent with previous theoretical and experimental work. In addition, our results provide new information to clarify on the nature of the band that forms the3 D Dirac cones, on the possible formation of surface reconstruction of the(001) surface, and on the issue of basic Brillouin zone selection for the(100) surface.     

Fermi surface, surface states, and surface reconstruction in Sr2RuO4

The electronic structure of Sr2RuO4 is investigated by high angular resolution ARPES at several incident photon energies. We address the controversial issues of the Fermi surface (FS) topology and the van Hove singularity at the M point, showing that a surface state and the replica of the primary FS due to sqrt[2]xsqrt[2] surface reconstruction are responsible for previous conflicting interpretations. The FS thus determined by ARPES is consistent with the de Haas-van Alphen results, and it provides additional information on the detailed shape of the alpha, beta, and gamma sheets.     

Ab-initio study of Li based chalcopyrite compounds LiGaX2 (X= S,Se, Te) in tetragonal symmetry: A class of future materials for optoelectronic applications

Structural, electronic, optical, and thermoelectric aspects of chalcopyrite LiGaX₂ (X = S, Se and Te) compounds have been investigated by density functional theory (DFT) based Wien2k simulator. The optimized ground state parameters are calculated by Wu-Cohen generalized gradient approximation (WC-GGA) and electronic structures, which have been further improved by modified Becke-Johnson (mBJ) potential. Moreover, a comparative study is given among the contribution of three anions (S, Se and Te) in the same symmetry of tetragonal phase. The calculated band gaps of the studied compounds are 3.39, 2.83, and 1.96 eV for LiGaS_2, LiGaSe₂ and LiGaTe₂, respectively. The observed band gaps consider the studied compounds are potential materials for optoelectronic devices. In addition, the optical response of the studied materials has been analyzed in terms of dielectric constants, refraction, absorption, reflectivity and energy loss function. We have also reported the thermoelectric properties like Seebeck coefficient, thermal and electrical conductivities, and figure of merit as function of temperatures by using BoltzTrap code. The high thermal efficiency and absorption spectra in the visible region make the studied materials multifunctional for energy applications.     

Phase stability and temperature effect in ScX (X=S,Se and Te) compounds

Based on first-principles calculations, the structural stability and temperature effect in ScX (X=S, Se and Te) compounds are studied with three typical structures of B1 (NaCl-type), hcp (NiAs-type) and β-hcp (inverse Li₂O₂-type). Their dynamic stability has been verified using phonon mode analysis and molecular dynamics simulations. From the total energy calculations, we find that the most stable ground state structures are B1 for ScS, and hcp for ScSe and ScTe, respectively. Moreover, structural stabilities at finite temperature are studied with the combination of phonon dependent dynamics analysis and first-principles calculations, which reveals a phase transition from hcp to B1 in ScSe around 230 K and a phase transition from hcp to β-hcp in ScTe around 460 K, in accordance with experimental findings. The energy barrier and pathway along the phase transformation from hcp to β-hcp ScTe are also calculated and analyzed by the solid-state nudged elastic band method.     

半导体材料AAl2C4(A=Zn, Cd, Hg; C=S, Se)的电子结构和光学性质

采用基于密度泛函理论的第一性原理方法, 对具有缺陷型黄铜矿结构的半导体材料A^ⅡAl₂C₄^Ⅵ(A=Zn, Cd, Hg; C =S, Se)的构型和电子结构进行研究, 并系统考察了各晶体的光学性质. 对于线性光学性质, 五种晶体在红外区和部分可见光区具有良好的透光性能, 其中HgAl₂S₄和HgAl₂Se₄晶体具有适中的双折射率. 在非线性光学性质方面, 该类晶体倍频效应较强, 理论预测得到的二阶静态倍频系数均较大(>20 pm/V). 体系的倍频效应主要来源于价带顶附近以S/Se 价p轨道为主要成分的能带向含有较多Al/Hg 价p成分的空带之间的跃迁. 通过与已商业化的AgGaC₂晶体光学性质的对比, 结果表明HgAl₂S₄和HgAl₂Se₄是一类性能优良的红外非线性光学晶体材料.