Theoretical calculations of structural,electronic, and elastic properties of CdSe_(1-x)Te_x:A first principles study

The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_(1-x)Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA + U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.     

Transport properties of doped Bi_2Se_3 and Bi_2Te_3 topological insulators and heterostructures

In this review article, the recent experimental and theoretical research progress in Bi_2Se_3-and Bi_2Te_3-based topological insulators is presented, with a focus on the transport properties and modulation of the transport properties by doping with nonmagnetic and magnetic elements. The electrical transport properties are discussed for a few different types of topological insulator heterostructures, such as heterostructures formed by Bi_2Se_3-and Bi_2Te_3-based binary/ternary/quaternary compounds and superconductors, nonmagnetic and magnetic metals, or semiconductors.     

Femtosecond Tm-Ho co-doped fiber laser using a bulk-structured Bi_2Se_3 topological insulator

We experimentally demonstrate a femtosecond mode-locked thulium-holmium(Tm-Ho) co-doped fiber laser incorporating a saturable absorber(SA) based on a bulk-structured bismuth selenide(Bi_2Se_3) topological insulator(TI). The SA was prepared by depositing a mechanically exfoliated Bi_2Se_3 TI layer onto a side-polished optical fiber platform. Unlike high-quality nano-structured Bi_2Se_3 TI-based SA, bulk-structured Bi_2Se_3 with non-negligible oxidation was used as a saturable absorption material for this experimental demonstration due to its easy fabrication process. The saturation power and modulation depth of the prepared SA were measured to be ~ 28.6 W and ~13.4%, respectively. By incorporating the prepared SA into a Tm-Ho co-doped fiber ring cavity, stable soliton pulses with a temporal width of ~ 853 fs could be generated at 1912.12 nm. The 3-dB bandwidth of the mode-locked pulse was measured to be ~4.87 nm. This experimental demonstration reaffirms that Bi_2Se_3 is a superb base material for mid-infrared passive mode-locking even under oxidation.     

Improved thermoelectric performance in p-type Bi_(0.48)Sb_(1.52)Te_3 bulk material by adding MnSb_2Se_4

Bismuth telluride(Bi_2Te_3) based alloys, such as p-type Bi_(0.5)Sb_(1.5)Te_3, have been leading candidates for near room temperature thermoelectric applications. In this study, Bi_(0.48)Sb_(1.52)Te_3 bulk materials with MnSb_2Se_4 were prepared using high-energy ball milling and spark plasma sintering(SPS) process. The addition of MnSb_2Se_4 to Bi_(0.48)Sb_(1.52)Te_3 increased the hole concentration while slightly decreasing the Seebeck coefficient, thus optimising the electrical transport properties of the bulk material. In addition, the second phases of MnSb_2Se_4 and Bi_(0.48)Sb_(1.52)Te_3 were observed in the Bi_(0.48)Sb_(1.52)Te_3 matrix. The nanoparticles in the semi-coherent second phase of MnSb_2Se_4 behaved as scattering centres for phonons,yielding a reduction in the lattice thermal conductivity. Substantial enhancement of the figure of merit, ZT, has been achieved for Bi_(0.48)Sb_(1.52)Te_3 by adding an Mn_(0.8)Cu_(0.2)Sb_2Se_4(2mol%) sample, for a wide range of temperatures, with a peak value of 1.43 at 375 K, corresponding to ~40% improvement over its Bi_(0.48)Sb_(1.52)Te_3 counterpart. Such enhancement of the thermoelectric(TE) performance of p-type Bi_2Te_3 based materials is believed to be advantageous for practical applications.     

Random alloy-like local structure of Fe(Se, S)(1-x)Te(x) superconductors revealed by extended x-ray absorption fine structure

The local structure of Fe(Se, S)(1-x)Te(x) ternary (11-type) chalcogenides has been studied by temperature dependent Fe K-edge extended x-ray absorption fine structure measurements. We find that the Fe-Se and Fe-Te distances in ternary FeSe(1-x)Te(x) are closer to the respective distances in the binary systems, revealing significant divergence of the local structure from the average one. The mean square relative displacements show a systematic change with Te content, consistent with bond relaxation in the inhomogeneous ternary phases. Also, the Fe-Te and Fe-S distances in the FeS(0.2)Te(0.8) ternary system are found to be different in the crystallographically homogeneous structure. The observed features are characteristic of ternary random alloys, suggesting that a proper consideration should be given to the atomic distribution for describing the complex electronic structure of these multi-band Fe-based chalcogenides.     

Charge-density-wave phase of 1T-TiSe2: the influence of conduction band population

The charge-density-wave phase of TiSe(2) was studied by angle-resolved photoelectron spectroscopy and resistivity measurements investigating the influence of the band gap size and of a varying population of the conduction band. A gradual suppression of the charge-density-wave-induced electronic superstructure is observed for a variation of the band gap in the ternary compounds TiC(x)Se(2-x) with C=(S,Te) as well as for an occupation of only the conduction band by H(2)O adsorption-induced band bending. These observations point to an optimum band gap and support an excitonic driving force for the charge-density wave.     

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.     

Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY1-xOx （Y = S,Se, Te） semiconductors by first-principles calculations

The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-xOx （Y = S, Se, Te） ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY （Y = S, Se, Te） at octahedral sites in a semiconductor by the calculations of density of states （DOS）, leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands （IBs） in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.     

CdSexS1-x电子学结构及光学性质的第一性原理研究

CdSe是Ⅱ-Ⅵ族中重要的半导体材料,一定条件下可与CdS形成无限固溶体CdSexS1-x(0≤x≤1)。CdSexS1-x在薄膜太阳电池及光电器件等领域具有重要的应用,对CdSexS1-x的电子学结构和光学性质进行研究有助于进一步提高其在光电器件等方面的应用。基于第一性原理,采用平面波超软赝势方法,计算了CdSexS1-x的电子学结构及光学性质,并将计算结果与实验进行了对比。结果表明,CdSexS1-x的晶格常数随着Se组分的增加呈线性增大趋势,态密度向低能级方向移动,禁带宽度减小,光吸收边发生一定程度的蓝移。当Se含量为0.5时,CdSexS1-x的光折射、反射和能量损失最大。除了Se和S的比例为1∶1时CdSexS1-x所属晶系为三斜晶系,其他比例下均为立方晶系。理论计算结果与实验符合。     

Three Dimensionality and Orbital Characters of the Fermi Surface in (Tl,Rb)_{y}Fe_{2-x}Se_{2}

We report a comprehensive angle-resolved photoemission spectroscopy study of the tridimensional electronic bands in the recently discovered Fe selenide superconductor (Tl,Rb)_{y}Fe_{2-x}Se_{2} (T_{c}=32 K). We determined the orbital characters and the k_{z} dependence of the low energy electronic structure by tuning the polarization and the energy of the incident photons. We observed a small 3D electron Fermi surface pocket near the Brillouin zone center and a 2D like electron Fermi surface pocket near the zone boundary. The photon energy dependence, the polarization analysis and the local-density approximation calculations suggest a significant contribution from the Se 4p_{z} and Fe 3d_{xy} orbitals to the small electron pocket. We argue that the emergence of Se 4p_{z} states might be the cause of the different magnetic properties between Fe chalcogenides and Fe pnictides.     

Microscopic evidence for the modification of the electronic structure at grain boundaries of Cu(In(1-x),Ga(x))Se2 films

We investigated the electronic properties around grain boundaries of polycrystalline Cu(In(1-x),Ga(x)Se(2)) films as a function of Ga content, using scanning tunneling spectroscopy. Spectra acquired on samples with low Ga content (x=0 and 0.33) reveal downward band bending with respect to adjacent p-type grains, suggesting type inversion at the surface of grain boundaries. Such a behavior was not observed for samples with high Ga contents. These results are consistent with our atomic force microscopy data and may shed light on the origin of the x-dependent efficiency for polycrystalline Cu(In(1-x),Ga(x)Se(2))-based solar cells.     

Growth and transport properties of topological insulator Bi_2Se_3 thin film on a ferromagnetic insulating substrate

Exchange coupling between topological insulator and ferromagnetic insulator through proximity effect is strongly attractive for both fundamental physics and technological applications. Here we report a comprehensive investigation on the growth behaviors of prototype topological insulator Bi_2Se_3 thin film on a single-crystalline LaCoO_3 thin film on SrTiO_3 substrate, which is a strain-induced ferromagnetic insulator. Different from the growth on other substrates, the Bi_2Se_3 films with highest quality on LaCoO_3 favor a relatively low substrate temperature during growth. As a result, an inverse dependence of carrier mobility with the substrate temperature is found. Moreover, the magnetoresistance and coherence length of weak antilocalization also have a similar inverse dependence with the substrate temperature, as revealed by the magnetotransport measurements. Our experiments elucidate the special behaviors in Bi_2Se_3/LaCoO_3 heterostructures,which provide a good platform for exploring related novel quantum phenomena, and are inspiring for device applications.     

Electronic structure and spin–orbit coupling in ternary transition metal chalcogenides Cu2TlX2 (X = Se,Te)

Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using angle-resolved photoemission spectroscopy and ab initio calculation, we investigate the electronic structure of Cu$_{2}$Tl$X_{2}$ ($X=\text{Se, Te}$), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu$_{2}$TlSe$_{2}$ to a semimetal in Cu$_{2}$TlTe$_{2}$, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.     

Robust surface state of intrinsic topological insulator Bi2Te2Se thin films: a first-principles study

Bi(2)Te(2)Se, a ternary tetradymite compound, has recently been identified to be a three-dimensional topological insulator. In this paper, we theoretically study the electronic structures of bulk and thin films of Bi(2)Te(2)Se employing spin-orbit coupling (SOC) self-consistently with density-functional theory. It is found that SOC plays an important role in determining the electronic properties of Bi(2)Te(2)Se. A finite bandgap opens up in the surface states of Bi(2)Te(2)Se thin films due to the hybridization of the top and bottom surface states of films. The intrinsic Bi(2)Te(2)Se thin films of three or more quintuple layers exhibit a robust topological nature of electronic structure with the Fermi energy intersecting the Dirac cone of the surface states only once between time-reversal-invariant momenta. These characteristics of Bi(2)Te(2)Se are similar to the topological behavior of Bi(2)Te(3), promising a variety of potential applications in nanoelectronics and spintronics.     

GeSe2-Sb2Se3-CsCl玻璃的光学性质与析晶动力学研究

采用熔融淬冷法制备了20GeSe₂-（80-x）Sb₂Se₃-xCsCl（x=2,4,8,10 mol%）硫卤玻璃系统,测试了样品在可见至中远红外区域的透过光谱,研究了硫卤玻璃中CsCl对玻璃短波吸收限的影响;并测试了典型的20GeSe₂-76Sb₂Se₃-4CsCl样品在不同升温速率下的DTA曲线,利用非等温方法研究了其析晶动力学; 关键词： 硫卤玻璃 非等温过程 析晶动力学     

新型GeS_2-Ga_2S_3-KI玻璃性能的研究

用传统熔融淬冷法制备了新型硫卤玻璃(100-x)(80GeS2-20Ga2S3)-xKI(x=0,10,20mol%).利用差热分析、可见/近红外吸收光谱、红外透射光谱等技术对准三元硫卤玻璃体系GeS2-Ga2S3-KI的组成、结构和性能关系进行了研究.分析结果表明:GeS2-Ga2S3-KI三元系统玻璃具有较宽的玻璃形成区;当KI的含量为10mol%时,玻璃热稳定性最好;随着KI的加入,玻璃的红外截止波长无明显变化,皆为12.5μm;然而随着局域电位场的增大,玻璃的短波吸收限向短波方向发生了移动,光学带隙存在增大趋势.     

Dual-wavelength Bi_2Se_3-based passively Q-switching Nd~(3+)-doped glass all-fiber laser

We demonstrate a dual-wavelength passively Q-switched Nd~(3+)-doped glass fiber laser using a few-layer topological insulator Bi_2Se_3 as a saturable absorber(SA) for the first time, to the best of our knowledge. The laser resonator is a simple and compact linear cavity using two fiber end-facet mirrors. The SA is fabricated by Bi_2Se_3/polyvinyl alcohol composite film. By inserting the SA into the laser cavity, a stable Q-switching operation is achieved with the shortest pulse width and maximum pulse repetition rate of 601 ns and 205.2 kHz,respectively. The maximum average output power and maximum pulse energy obtained are about 6.6 mW and 38.8 nJ, respectively.     

Ce-Co-doped BiFeO_3 multiferroic for optoelectronic and photovoltaic applications

The Ce-Co-doped BiFeO_3 multiferroic, Bi_(1-x)Ce)xFe_(1-x)Co_xO_3(x = 0.00, 0.01, 0.03, and 0.05), has been prepared by a sol-gel auto-combustion method and analyzed through Raman spectroscopy, photoluminescence, and UV-visible spectroscopy. We have observed an anomalous intensity of the second-order Raman mode at ~ 1260 cm~(-1) in pure BFO and suppressed intensity in doped samples, which indicates the presence of spin two-phonon coupling in these samples.The photoluminescence spectra show reduction in the intensity of emission with the increasing dopant concentration, which indicates the high charge separation efficiency. A sharp absorption with three charge transfer(C-T) and two d-d transitions are shown by UV-visible spectra in the visible region. The band gap of BiFeO_3(BFO) is decreasing with increasing dopant concentrations and the materials are suitable for photovoltaic applications.     

Nonlinear optical switching and all-figures of merit in Bi2S3-xSex/PMMA nanocomposite films investigated by Z scan under visible CW laser

Bi2S3-xSex/poly(methyl methacrylate)(PMMA)nanocomposite films were prepared using microwave assisted synthesis with different compositions of x.Crystal structure,surface morphology,and optical properties were investigated to characterize the prepared nanocomposite films.The crystallinity and optical band gap of the prepared Bi2S3-xSex/PMMA were affected by x.The prepared samples showed a blue shift in the absorption edge.The laser power dependent nonlinear refraction and absorption of Bi2S3-xSex/PMMA nanocomposite films were investigated by using the Z-scan technique.The optical nonlinearity of the nanocomposite films exhibited switchover from negative nonlinear refraction to positive nonlinear refraction to negative nonlinear refraction effects,and from saturable absorption to reverse saturable absorption to saturable absorption with an increase and decrease in the composition.An interesting all-optical figure of merit was reported to assess the nanocomposite films for a practical device.It was calculated that the device all-figures of merit were based on the nonlinear response,which is important for the all-optical switching device.The results demonstrate that the optimized all-optical figures of merit can be achieved by adjusting the composition and input laser power,which can be used for the design of different all-photonic devices,and the results of nonlinear switching behavior can open new possibilities for using the nanocomposite films in laser Q-switching and mode-locking.     

Enhanced thermoelectric performance through homogenously dispersed MnTe nanoparticles in p-type Bi_(0.52)Sb_(1.48)Te_3 nanocomposites

In this work,we report that the thermoelectric properties of Bi_(0.52)Sb_(1.48)Te_3alloy can be enhanced by being composited with Mn Te nano particles(NPs)through a combined ball milling and spark plasma sintering(SPS)process.The addition of Mn Te into the host can synergistically reduce the lattice thermal conductivity by increasing the interface phononscattering between Bi_(0.52)Sb_(1.48)Te_3 and MnTe NPs,and enhance the electrical transport properties by optimizing the hole concentration through partial Mn~(2+)acceptor doping on the Bi~(3+)sites of the host lattice.It is observed that the lattice thermal conductivity decreases with increasing the percentage of Mn Te and milling time in a temperature range from 300 Kto 500 K,which is consistent with the increasing of interfaces.Meanwhile,the bipolar effect is constrained to high temperatures,which results in the figure of merit z T peak shifting toward higher temperature and broadening the z T curves.The engineering z T is obtained to be 20%higher than that of the pristine sample for the 2-mol%Mn Te-added composite at a temperature gradient of 200 K when the cold end temperature is set to be 300 K.This result indicates that the thermoelectric performance of Bi_(0.52)Sb_(1.48)Te_3 can be considerably enhanced by being composited with Mn Te NPs.