From layers to nanotubes: Transition metal disulfides TMS<Subscript>2</Subscript>

MoS₂ and WS₂ layered transition-metal dichalcogenides are indirect band gap semiconductors in their bulk forms. Thinned to a monolayer, they undergo a transition and become direct band gap materials. Layered structures of that kind can be folded to form nanotubes. We present here the electronic structure comparison between bulk, monolayered and tubular forms of transition metal disulfides using first-principle calculations. Our results show that armchair nanotubes remain indirect gap semiconductors, similar to the bulk system, while the zigzag nanotubes, like monolayers, are direct gap materials, what suggests interesting potential applications in optoelectronics.     

Indirect-direct band gap transition of two-dimensional arsenic layered semiconductors—cousins of black phosphorus

The monolayer arsenic in the puckered honeycomb structure was recently predicted to be a stable two-dimensional layered semiconductor and therefore named arsenene. Unfortunately, it has an indirect band gap, which limits its practical application. Using first-principles calculations, we show that the band gaps of few-layer arsenic have an indirect-direct transition as the number of arsenic layers(n) increases from n=1 to n=2. As n increases from n=2 to infinity, the stacking of the puckered honeycomb arsenic layers forms the orthorhombic arsenic crystal ??-As, arsenolamprite), which has a similar structure to the black phosphorus and also has a direct band gap. This indirect-direct transition stems from the distinct quantum-confinement effect on the indirect and direct band-edge states with different wavefunction distribution. The strain effect on these electronic states is also studied, showing that the in-plane strains can induce very different shift of the indirect and direct band edges, and thus inducing an indirect-direct band gap transition too. The band gap dependence on strain is non-monotonic, with both positive and negative deformation potentials. Although the gap of arsenene opens between As p-p bands, the spin-orbit interaction decreases the gap by only 0.02 e V, which is much smaller than the decrease in Ga As with an s-p band gap. The calculated band gaps of arsenene and ?-As using the hybrid functional are 1.4 and 0.4 e V respectively, which are comparable to those of phosphorene and black phosphorus.     

Strain-induced structural and direct-to-indirect band gap transition in ZnO nanotubes

First-principles calculations have been employed to investigate the structural transformation and direct to indirect band gap transition of ZnO nanotubes under uniaxial strain. The results show that armchair and zigzag nanotubes can be transformed to each other via unusual fourfold-coordinated structures under the applied strain. Both the armchair and zigzag nanotubes exhibit direct band gap while the unusual fourfold-coordinated ones display indirect band gap. The origin of such a direct-to-indirect band gap transition is explained based on the analyses of atomic orbital contributions.     

应力调控BlueP/XTe2(X=Mo,W)范德瓦耳斯异质结电子结构及光学性质理论研究

通过第一性原理计算探讨了蓝磷烯与过渡金属硫化物MoTe₂/WTe₂形成范德瓦耳斯异质结的电子结构和光学性质,以及施加双轴应力对相关性质的影响.计算结果表明,形成BlueP/XTe₂(X=Mo,W)异质结,二者能带排列为间接带隙type-Ⅱ并有较强的红外光吸收,同时屏蔽特性增强.随压缩应力增加,BlueP/XTe₂转变为直接带隙type-Ⅱ能带排列最后转变为金属性;随拉伸应力增加,异质结转变为间接带隙type-Ⅰ能带排列.外加应力也能有效调控异质结的光吸收性质,随压缩应力增加吸收边红移,光吸收响应拓展至中红外光谱区且吸收系数增大;BlueP/MoTe₂较BlueP/WTe₂在中红外至红外光区间表现出更强的光吸收响应;静态介电常数ε1(0)大幅增加.结果表明,压缩应力对BlueP/MoTe₂和BlueP/WTe₂能带排列、光吸收特性均有显著的调控作用,其中BlueP/MoTe₂对调控更敏感,这些特性也使BlueP/XTe₂异质结在窄禁带中红外半导体材料及光电器件具有令人期待的应用价值.     

过渡金属(Ni)掺杂ZnV2O4的第一性原理计算

采用基于密度泛函理论下的MS软件模拟了过渡金属Ni掺杂ZnV₂O₄前后的能带结构、态密度以及光学性质.结果表明：ZnV₂O₄具有间接的光学跃迁且能带间隙为0.355 eV,Ni掺杂后能带间隙增加为0.785 eV,且带隙类型不变,引入的Ni-3d轨道电子对ZnV₂O₄的价带和导带组成提供了较大贡献.光学性质结果表明ZnV₂O₄为一种低介电材料,在可见光区的吸收系数和折射率较低,主要表现为紫外吸收.掺杂Ni后,在可见光区的吸收特性和光电导率均增大,有效改善了ZnV₂O₄在可见光区的光电性能.     

Theory of direct optical transitions in an optical indirect semiconductor with a superlattice structure

Starting from a model of an indirect optical semiconductor with two bands, the electron states are calculated in the presence of an additional periodic one-dimensional potential (superlattice) in the semiconductor material. These states are used to determine the transition probability connected with the absorption of a photon. This transition corresponds to an optical direct transition — no phonon takes part in this process. The optical direct and optical indirect transitions are compared. For optical frequencies near the band gap one expects only direct transitions, whereby the optical indirect transitions may be neglected.     

Two-dimensional superconducting fluctuations in stripe-ordered La1.875Ba0.125CuO4

Recent spectroscopic observations of a d-wave-like gap in stripe-ordered La(2-x)Ba(x)CuO(4) with x=1/8 have led us to critically analyze the anisotropic transport and magnetization properties of this material. The data suggest that concomitant with the spin ordering is an electronic decoupling of the CuO(2) planes. We observe a transition (or crossover) to a state of two-dimensional (2D) fluctuating superconductivity, which eventually reaches a 2D superconducting state below a Berezinskii-Kosterlitz-Thouless transition. Thus, it appears that the stripe order in La(2-x)Ba(x)CuO(4) frustrates three-dimensional superconducting phase order, but is fully compatible with 2D superconductivity and an enhanced T(c).     

不同浓度Mg掺杂单层Janus WSSe的第一性原理研究

二维Janus WSSe作为一种新型过渡金属硫族化合物(TMDs)材料由于其独特的面外非对称结构及众多新颖的物理特性,在自旋电子器件中具有巨大的应用潜力.本文基于密度泛函理论的第一性原理平面波赝势方法,通过构建四种掺杂模型W_9-xMg_xS₉Se₉(x=0、1、2、3),分别计算了不同浓度Mg掺杂单层WSSe的电子结构和光学性质.结果表明：掺杂使得WSSe由直接带隙半导体变为间接带隙半导体,并且随着掺杂浓度的增加,带隙逐渐减小,费米能级穿过价带,使得掺杂体系变成P型半导体,当x=3时,掺杂体系呈现金属性.此外,掺杂体系的静态介电常数随着掺杂浓度的增加而变大,极化程度显著增强,介电函数虚部和光吸收峰都发生了红移,说明掺杂有利于可见光的吸收.并且,静态折射率随着掺杂浓度的增加而呈现上升趋势,同时消光系数的峰值也与Mg原子的掺杂浓度呈现正相关.     

Phase Transition and Band Structure Tuned by Strains in Al_(1/2)Ga_(1/2)N Alloy of Complex Structure

Phase transition and band structure tuned by uniaxial and biaxial strains are systematically investigated based on the density-functional theory for ordered Al_(1/2)Ga_(1/2)N alloys of complex structures.Although the structural transformations to graphite-like from wurtzite are energetically favorable for both types of strain,the phase transitions are different in nature:the second-order transition induced by uniaxial strain is jointly driven by the mechanical and dynamical instabilities and the first-order transition by biaxial strain only by the mechanical instability.The wurtzite phase always shows the direct band gap,while the band gap of the graphite-like phase is always indirect.Furthermore,the band gaps of the wurtzite phase can be reduced by both types of strain,while that of the graphite-like phase is enhanced by uniaxial strain and is suppressed by biaxial strain.     

MgS晶体结构性质的密度泛函研究

采用基于密度泛函理论(DFT)基础上的第一性原理赝势平面波方法对MgS晶体四种构型(B1，B2，B3，B4)的体相性质进行了系统研究.计算结果表明，B1构型的晶体是间接带隙型半导体，而B2，B3和B4构型的晶体则是直接带隙型材料，其中B2构型的带隙宽度最窄，其值为0.42eV.在压力不超过200.3GPa时，B1构型的MgS 晶胞是最稳定的，当压力大于该值时，会发生B1构型到B2构型的转化. 关键词： MgS 第一性原理赝势平面波方法 电子结构 转化压力     

Direct observation of the mott transition in an optically excited semiconductor quantum well

We have studied density-dependent time-resolved photoluminescence from a 80 A InGaAs/GaAs single quantum well excited by picosecond pulses. We succeed in giving evidence for the transition from an exciton-dominated population to an unbound electron-hole pair population as the pair density increases. For pair densities below this excitonic Mott transition we observe a spectrally separate emission from free electron-hole pairs in addition to excitonic luminescence, thereby proving the coexistence of both species. Exciton binding energy and band gap remain unchanged even near the upper bound of this coexistence region. Above the Mott density we observe a purely exponential high energy tail of the photoluminescence and a redshift of the band gap with pair density. The transition occurs gradually between 1 x 10(10) and 1 x 10(11) cm(-2) at the carrier temperatures of our experiment.     

Pressure induced phase transition in n-type InP at low temperature studied by photoluminescence

Abstract

Low temperature (5 K) photoluminescence of n-type InP has been studied in the 0–12 GPa range. The luminescence band energy follows the pressure dependence of the band gap, provided effective mass variations are taken into account. No evidence of a direct to indirect gap crossover has been observed up to the phase transition pressure (10.3 GPa). The phase transition is uncompleted at 12 GPa     

TeO2-TiO2-Bi2O3系统玻璃的热学特性及光学带隙研究

采用熔融淬冷法制备了系列高折射率的TeO2-TiO2-Bi2O3系统玻璃,测试了样品的密度、转变温度、析晶温度、折射率、吸收光谱,利用经典的Tauc方程计算了样品光学带隙允许的直接跃迁、允许的间接跃迁及Urbach能量.讨论了玻璃的热稳定性与组成之间的关系、研究了摩尔折射度、金属标准值、光学带隙、Urbach能量、Bi2O3和TiO2含量及光学碱度对玻璃样品折射率的影响.结果表明TeO2-TiO2-Bi2O3玻璃具有较好的热稳定性、样品的折射率随着摩尔折射度增大而增大,而光学带隙及金属标准值有减小的趋势,此外高的光学碱度对玻璃的高的三阶非线性也有一定的贡献.     

Indirect to direct gap transition in low-dimensional nanostructures of Silicon and Germanium

The electronic band structures of Si and Ge low-dimensional nanostructure such as nanofilms and nanowires have been calculated using first principles based on density functional theory (DFT) with the generalized gradient approximation (GGA). The calculation results show that a direct band gap can be obtained from Si orientation [100] or in Ge orientation [111] confined low dimensional nanostructure. However, an indirect band gap is still kept in the Si orientation [111] or in the Ge orientation [110] confined low dimensional nanostructure. The calculation results are interesting and the transition mechanism from indirect to direct band gap in low dimensional nanostructures is given in the physical structures model.     

The CDW transition with tripling of the period along the chains in quasi 1d crystals

It is shown that due to the influence of the interchain interaction the commensurate x3 CDW transition may be either I or II order. The possible types of 3d CDW ordering in this case are discussed. We point out also that for x3 transition the 2k_F and 4k_F anomalies coincide and add to increase the critical temperature and the gap or pseudogap. The results are discussed in connection with the properties of TTF-TCNQ under pressure.     

First-order transition from a Kondo insulator to a ferromagnetic metal in single crystalline FeSi(1-x)Ge(x)

The phase diagram of FeSi(1-x)Ge(x), obtained from magnetic, thermal, and transport measurements on single crystals, shows a discontinuous transition from Kondo insulator to ferromagnetic metal with x at a critical concentration, x(c) approximately 0.25. The gap of the insulating phase strongly decreases with x. The specific heat gamma coefficient appears to track the density of states of a Kondo insulator. The phase diagram is consistent with an insulator-metal transition induced by a reduction of the hybridization with x in conjunction with disorder on the Si/Ge ligand site.     

Two-photon spectroscopy in AgCl

Two-photon absorption constant β⁽²⁾ has been measured in the indirect gap of AgCl between 4 and 4.4 eV. The absorption constant has been derived from the excitation spectrum of the recombination luminescence. The absolute value of β⁽²⁾ is in fair agreement with that calculated for a two-photon phonon-assisted transition.     

四方晶系SBN晶体吸收边与Ep,Eg的研究

本文通过能实验测量了Ｓｒ０．６３Ｂａ０．３７Ｎｂ２Ｏ６晶体吸收光谱，由透射率曲线计算了吸收系数；并通过对ａ１／２－ｈｖ曲线特征的研究，肯定了３．５ｅＶ以下吸收边的间接跃迁性质，确定了声子的能量Ｅｐ与禁带宽度Ｅｇ。     

单层金属卤化物CoX_2(X=Cl、Br、I)可调能隙和磁性研究

本文采用密度泛函理论系统的研究了二维单层金属卤化物CoX_2(X=Cl,Br,I)的结构稳定性、电子性质和磁性质.三种卤化物的束缚能分别是9.01、8.04和6.95 eV,表明Co原子和卤素原子间存在强相互作用.三种材料的能带结构都显示了间接带隙半导体特性.三种材料的总磁矩都是3 μ_B,主要来源于Co原子的磁矩.为了实现对材料物性的调控,我们考虑了双轴应变.发现压缩应变不仅可以显著增强铁磁态的稳定性,还可以实现体系从间接带隙半导体向直接带隙半导体的转变.     

Changes in the optical properties of as-deposited plasma polymerized 2,6-diethylaniline thin films by iodine doping

In this study, plasma polymerized 2, 6-diethylaniline (PPDEA) thin films of different thicknesses were synthesized using a glow discharge plasma polymerization method. Scanning electron microscopy showed that the surface morphology of an as-deposited PPDEA thin film was comparatively smooth after iodine doping. The iodine-doped PPDEA was found to be thermally stable up to ca about 560 K, which was slightly lower than that observed for as-deposited PPDEA. Ultraviolet-visible spectroscopic analyses demonstrated that iodine doping resulted in a significant decrease in the optical energy gap. As the doping period increased, the direct optical transition energy gap was reduced from 3.56 to 2.79 eV and the indirect optical transition energy gap was decreased from 2.23 to 1.97 eV. Thus it is observed that, the optical parameters of as-deposited PPDEA thin films with different thicknesses can be modified with different iodine doping periods.