Quantum well based on graphene and narrow-gap semiconductors

The energy spectrum of a planar quantum well formed by two narrow-gap semiconductor strips with a graphene strip inserted between them was considered. It was shown that the gapless mode arises only in the case of inverted narrow-gap semiconductors. Taking into account the graphene specificity, the spin splitting of the energy spectrum of the asymmetric quantum well was calculated. Interface states and optical transitions were studied. It was shown that optical transitions are possible only with parity conservation.     

二硫化钼/石墨烯异质结的界面结合作用及其对带边电位影响的理论研究

采用基于色散修正的平面波超软赝势方法研究了二硫化钼/石墨烯异质结的界面结合作用及其对电荷分布和带边电位的影响.研究表明二硫化钼与石墨烯之间可以形成范德瓦耳斯力结合的稳定堆叠结构.通过能带结构计算,发现二硫化钼与石墨烯的耦合导致二硫化钼成为n型半导体,石墨烯转变成小带隙的p型体系.并通过电子密度差分图证实了界面内二硫化钼附近聚集负电荷,石墨烯附近聚集正电荷,界面内形成的内建电场可以抑制光生电子-空穴对的复合.石墨烯的引入可以调制二硫化钼的能带,使其导带底上移至-0.31 eV,提高了光生电子还原能力,有利于光催化还原反应.     

二硫化钨/石墨烯异质结的界面相互作用及其肖特基调控的理论研究

采用第一性原理方法研究了二硫化钨/石墨烯异质结的界面结合作用以及电子性质,结果表明在二硫化钨/石墨烯异质结中,其界面相互作用是微弱的范德瓦耳斯力.能带计算结果显示异质结中二硫化钨和石墨烯各自的电子性质得到了保留,同时,由于石墨烯的结合作用,二硫化钨呈现出n型半导体.通过改变界面的层间距可以调控二硫化钼/石墨烯异质结的肖特基势垒类型,层间距增大,肖特基将从p型转变为n型接触.三维电荷密度差分图表明,负电荷聚集在二硫化钨附近,正电荷聚集在石墨烯附近,从而在界面处形成内建电场.肖特基势垒变化与界面电荷流动密切相关,平面平均电荷密度差分图显示,随着层间距逐渐增大,界面电荷转移越来越弱,且空间电荷聚集区位置向石墨烯层方向靠近,导致费米能级向上平移,证实了肖特基势垒随着层间距的增加由p型接触向n型转变.本文的研究结果将为二维范德瓦耳斯场效应管的设计与制作提供指导.     

Sasers: resonant transitions in narrow-gap semiconductors and in exciton system in coupled quantum wells

Two schemes for steady stimulated phonon generation (saser, i.e., phonon laser) are proposed. The first scheme exploits a narrow-gap indirect semiconductor or analogous indirect gap semiconductor heterostructure where the tuning into resonance of one-phonon transition of electron–hole recombination can be carried out by external pressure, magnetic or electric fields. The second scheme uses one-phonon transition between direct and indirect exciton levels in coupled quantum wells. The tuning into the resonance of this transition can be accomplished by engineering of dispersion of indirect exciton by external in-plane magnetic and normal electric fields. In the second scheme the magnitude of phonon wave vector is determined by magnitude of in-plane magnetic field and, therefore, such a saser is tunable. Both schemes are analyzed and estimated numerically.     

On luminescence enhancement in the narrow-gap phase of PbS-CdS heterogeneous semiconductor

A great enhancement of photoluminescence from CdS-doped PbS [1] can be attributed to the recombination flux from the wide-into narrow-gap phase due to the field of the variband transition region. A semiconductor heterostructure model accounting for the enhancement of luminescence in the PbS-CdS system is presented. The concentration profile of nonequilibrium charge carriers and the integral intensity of luminescence at the interface between the narrow-and wide-gap phase are numerically studied.     

Tunneling through narrow-gap semiconductor Sb2Te3 barrier

Tunnel experiments have been performed on Au/Sb₂Te₃/Al tunnel junctions to study elastic interelectrode tunneling through the small energy gap of a narrow-gap semiconductor. Tunnel conductance exhibited narrow width conductance peak at zero bias voltage. This behaviour is in accordance with the result of the theoretically calculated tunnel conductance, in which the nonparabolic dispersion relation within the energy gap of the narrow-gap semiconductor used as a tunnel barrier in a metal/narrow-gap semiconductor/metal tunnel structure is included. And some interesting structures are also observed in the conductance curves.     

III–V semiconductor interface properties as a knowledge basis for modern heterostructure devices

Some examples of interface studies are reported which show their close link with progress in III–V modern semiconductor device physics and technology. The surface electronic properties investigated in-situ by reflectance anisotropy spectroscopy during InGaP/InP growth (metal-organic vapor-phase epitaxy) are essential for the control of ordering phenomena in these layers, which is relevant for high-performance optoelectronic devices. Studies of electronic interface states at metal/narrow-gap III–V semiconductors are presented, which enabled the successful preparation of semiconductor/superconductor hybrid devices. For group-III nitrides with wurtzite structure the presence of fixed polarization interface charges yields new challenges in order to understand and control Schottky-barrier heights, band offsets and 2D confinement in heterostructure field-effect transistors. Received: 26 April 2001 / Accepted: 23 July 2001 / Published online: 3 April 2002     

N、P掺杂硼烯/石墨烯异质结的密度泛函理论研究

采用基于密度泛函理论的第一性原理计算方法系统研究了氮、磷掺杂对硼烯/石墨烯异质结的几何结构和电子性质的影响.结果表明,相较完整硼烯/石墨烯异质结的金属特性,氮、磷掺杂的硼烯/石墨烯异质结均表现为半导体特性.室温下的分子动力学模拟进一步论证了相关体系的动力学稳定性.研究结果能够为硼烯/石墨烯异质结在新型二维半导体材料中的应用提供参考价值.     

Electronic properties and tunability in graphene/3D-InP mixed-dimensional van der Waals heterostructure

InP solar cell is promising for space application due to its strong space radiation resistance and high power conversion efficient (PCE). Graphene/InP heterostructure solar cell is expected to have a higher PCE because strong near-infrared light can also be absorbed and converted additionally by graphene in this heterostructure. However, a low PCE was reported experimentally for Graphene/InP heterostructures. In this paper, electronic properties of graphene/InP heterostructures are calculated using density functional theory to understand the origin of the low PCE and propose possible improving ways. Our calculation results reveal that graphene contact with InP form a p-type Schottky heterostructure with a low Schottky barrier height (SBH). It is the low SBH that leads to the low PCE of graphene/InP heterostructure solar cells. A new heterostructure, graphene/insulating layer/InP solar cells, is proposed to raise SBH and PCE. Moreover, we also find that the opened bandgap of graphene and SBH in graphene/InP heterostructures can be tuned by exerting an electric field, which is useful for photodetector of graphene/InP heterostructures.     

Electron tunneling in single layer graphene with an energy gap

When a single layer graphene is epitaxially grown on silicon carbide,it will exhibit a finite energy gap like a conventional semiconductor,and its energy dispersion is no longer linear in momentum in the low energy regime.In this paper,we have investigated the tunneling characteristics through a two-dimensional barrier in a single layer graphene with an energy gap.It is found that when the electron is at a zero angle of incidence,the transmission probability as a function of incidence energy has a gap.Away from the gap the transmission coefficient oscillates with incidence energy which is analogous to that of a conventional semiconductor.The conductance under zero temperature has a gap.The properties of electron transmission may be useful for developing graphene-based nano-electronics.     

Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure: A first-principles investigation

Based on first-principles calculations within the framework of density functional theory, we study the electronic properties of phosphorene/graphene heterostructures. Band gaps with different sizes are observed in the heterostructure, and charges transfer from graphene to phosphorene, causing the Fermi level of the heterostructure to shift downward with respect to the Dirac point of graphene. Significantly, strong coupling between two layers is discovered in the band spectrum even though it has a van der Waals heterostructure. A tight-binding Hamiltonian model is used to reveal that the resonance of the Bloch states between the phosphorene and graphene layers in certain K points combines with the symmetry matching between band states, which explains the reason for the strong coupling in such heterostructures. This work may enhance the understanding of interlayer interaction and composition mechanisms in van der Waals heterostructures consisting of two-dimensional layered nanomaterials, and may indicate potential reference information for nanoelectronic and optoelectronic applications.     

Band gap opening and optical absorption enhancement in graphene using ZnO nanocluster

Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn₁₂O₁₂ can open a band gap of 14.5 meV in graphene, increase its optical absorption by 1.67 times covering the visible spectrum which extends to the infra-red (IR) range, and exhibits a slight non-linear I–V characteristic depending on the applied bias. These findings envisage that a graphene/Zn₁₂O₁₂ heterostructure can be appropriate for energy harvesting, photodetection, and photochemical devices.     

Electromagnetic waves reflection,transmission and absorption by graphene–magnetic semiconductor–graphene sandwich-structure in magnetic field: Faraday geometry

Electrodynamic properties of the graphene–magnetic semiconductor–graphene sandwich-structure have been investigated theoretically with taking into account the dissipation processes. Influence of graphene layers on electromagnetic waves propagation in graphene–semi-infinte magnetic semiconductor and graphene–magnetic semiconductor–graphene sandwich-structure has been analyzed. Frequency and field dependences of the reflectance, transmittance and absorbtance of electromagnetic waves by such structure have been calculated. The size effects associated with the thickness of the structure have been analyzed. The possibility of efficient control of electrodynamic properties of graphene–magnetic semiconductor–graphene sandwich-structure by an external magnetic field has been shown.     

TiS2-graphene heterostructures enabling polysulfide anchoring and fast electrocatalyst for lithium-sulfur batteries: A first-principles calculation

Lithium-sulfur batteries have attracted attention because of their high energy density. However, the "shuttle effect" caused by the dissolving of polysulfide in the electrolyte has greatly hindered the widespread commercial use of lithium-sulfur batteries. In this paper, a novel two-dimensional TiS₂/graphene heterostructure is theoretically designed as the anchoring material for lithium-sulfur batteries to suppress the shuttle effect. This heterostructure formed by the stacking of graphene and TiS₂ monolayer is the van der Waals type, which retains the intrinsic metallic electronic structure of graphene and TiS₂ monolayer. Graphene improves the electronic conductivity of the sulfur cathode, and the transferred electrons from graphene enhance the polarity of the TiS₂ monolayer. Simulations of the polysulfide adsorption show that the TiS₂/graphene heterostructure can maintain good metallic properties and the appropriate adsorption energies of 0.98-3.72 eV, which can effectively anchor polysulfides. Charge transfer analysis suggests that further enhancement of polarity is beneficial to reduce the high proportion of van der Waals (vdW) force in the adsorption energy, thereby further enhancing the anchoring ability. Low Li₂S decomposition barrier and Li-ion migration barrier imply that the heterostructure has the ability to catalyze fast electrochemical kinetic processes. Therefore, TiS₂/graphene heterostructure could be an important candidate for ideal anchoring materials of lithium-sulfur batteries.     

Random piezoelectric field in real [001]-oriented strain-relaxed semiconductor heterostructures

We work out a theory of piezoelectricity in an actual semiconductor heterostructure which is composed of a lattice-mismatched zinc-blende layer grown on a [001]-oriented substrate. In contrast to earlier theories, we predict a large density of fixed bulk piezoelectric charges, which are induced by strain fluctuations connected with interface roughness. The piezoelectric charges create a high electric field. The random piezoelectric field presents a conceptually new important scattering mechanism. The system of charge carriers in such a heterostructure becomes strongly disordered and includes generally both free electron-hole pairs near the interface and excitons far from it.     

基于宇称时间对称结构实现石墨烯光增强吸收

为增强石墨烯对近红外通信波段光波的吸收,提出了一种基于周期性宇称-时间(Parity-time)对称结构的石墨烯基吸收器,该结构由顶层的石墨烯层和底层周期性PT对称单元构成.采用传输矩阵方法系统地研究了该结构中石墨烯对1450～1650 nm波长范围内光波的吸收特性.结果表明,通过优化石墨烯复合PT对称微纳结构参数,对...     

Investigation on thermal conductivity of graphene/Si heterostructure with different defect ratios and sizes

The thermal conductivity (TC) of graphene/Si heterostructures with different defect ratios and sizes was investigated using the molecular dynamics method. As the defect ratio of heterostructure increased, the TC decreased first sharply and then slowly under a high temperature stage. The TC of heterostructure also showed a significant size effect. This phenomenon was explained by phonon dispersion and flip competition. The phonon density of states for the graphene heterostructure with different defect ratios and sizes was obtained to understand the thermal transport mechanism. Analysis showed that with the increase in the defect ratio and when the flexural modes of the heterostructure became weak, the longitudinal and transverse modes gradually dominated the phonon transport. This phenomenon can be explained that the Si atom vibration was harder in the vertical plane than that of graphene. The vibration mode hindered the heat carrier of graphene and affected heat transport to the heterostructure.     

Graphene/Mo_2C heterostructure directly grown by chemical vapor deposition

Graphene-based heterostructure is one of the most attractive topics in physics and material sciences due to its intriguing properties and applications. We report the one-step fabrication of a novel graphene/Mo_2C heterostructure by using chemical vapor deposition(CVD). The composition and structure of the heterostructure are characterized through energydispersive spectrometer, transmission electron microscope, and Raman spectrum. The growth rule analysis of the results shows the flow rate of methane is a main factor in preparing the graphene/Mo_2C heterostructure. A schematic diagram of the growth process is also established. Transport measurements are performed to study the superconductivity of the heterostructure which has potential applications in superconducting devices.     

Graphene antidot lattices: designed defects and spin qubits

Antidot lattices, defined on a two-dimensional electron gas at a semiconductor heterostructure, are a well-studied class of man-made structures with intriguing physical properties. We point out that a closely related system, graphene sheets with regularly spaced holes ("antidots"), should display similar phenomenology, but within a much more favorable energy scale, a consequence of the Dirac fermion nature of the states around the Fermi level. Further, by leaving out some of the holes one can create defect states, or pairs of coupled defect states, which can function as hosts for electron spin qubits. We present a detailed study of the energetics of periodic graphene antidot lattices, analyze the level structure of a single defect, calculate the exchange coupling between a pair of spin qubits, and identify possible avenues for further developments.     

The 6.1 Å family (InAs, GaSb, AlSb) and its heterostructures: a selective review

The three semiconductors InAs, GaSb, and AlSb form an approximately lattice-matched set around 6.1 Å, covering a wide range of energy gaps and other properties. Of particular interest are heterostructures combining InAs with one or both of the antimonides, and they are emphasized in this review. In addition to their use in conventional device types (FETs, RTDs, etc.), several heterostructure configurations with unique properties have been explored, especially InAs/AlSb quantum wells and InAs/GaSb superlattices.InAs/AlSb quantum wells are an ideal medium to study the low-temperature transport properties in InAs itself. With gate-induced electron sheet concentrations on the order 10¹² cm⁻², they exhibit a pronounced conductivity quantization. The very deep wells (1.35 eV) provide excellent electron confinement, and also permit modulation doping up to at least 10¹³ electrons cm⁻². Because of the very low effective mass in InAs, heavily doped wells are essentially metals, with Fermi energies around 200 meV, and Fermi velocities exceeding 10⁸ cm s⁻¹. Contacted with superconducting electrodes, such structures can act as superconductive weak links.InAs/GaSb-related superlattices with their broken-gap lineup behave like semimetals at large lattice periods, but if the lattice period is shortened, increasing quantization effects cause a transition to a narrow-gap semiconductor, making such structures of interest for infrared detectors, often combined with the deliberate addition of strain.