Environmental engineering of transition metal dichalcogenide optoelectronics

The explosion of interest in two-dimensional van der Waals materials has been in many ways driven by their layered geometry. This feature makes possible numerous avenues for assembling and manipulating the optical and electronic properties of these materials. In the specific case of monolayer transition metal dichalcogenide semiconductors, the direct band gap combined with the flexibility for manipulation of layers has made this class of materials promising for optoelectronics. Here, we review the properties of these layered materials and the various means of engineering these properties for optoelectronics. We summarize approaches for control that modify their structural and chemical environment, and we give particular detail on the integration of these materials into engineered optical fields to control their optical characteristics. This combination of controllability from their layered surface structure and photonic environment provide an expansive landscape for novel optoelectronic phenomena.     

Quantum interference effect in few-layered transition metal dichalcogenide

Van der Waals layered transition metal dichalcogenides (TMDCs), as atomically flat two-dimensional materials, have been studied extensively in both fundamental science and application fields in recent years. The reduced-dimensional properties of TMDCs not only provide a route for the fabricating of efficient field effect transistors and optoelectronic devices but also suggest the possibility of the devices that utilize quantum coherency. In this work, we characterize the electron transport properties of ReS₂, one of the TMDCs, at both room temperature and low temperature. Of particular note, we measured strong quantum conductance oscillations as a function of the gate voltages and source-drain voltages at reduced temperature, which is evidence of quantum coherent transport. This work unambiguously establishes ReS₂ as a promising candidate for future quantum materials.     

Mechanical properties of lateral transition metal dichalcogenide heterostructures

Transition metal dichalcogenide(TMD)monolayers attract great attention due to their specific structural,electronic and mechanical properties.The formation of their lateral heterostructures allows a new degree of flexibility in engineering electronic and optoelectronic dervices.However,the mechanical properties of the lateral heterostructures are rarely investigated.In this study,a comparative investigation on the mechanical characteristics of 1H,IT'and 1H/1T'heterostructure phases of different TMD monolayers including molybdenum disulfide(M0S₂)molybdenum diselenide(MoSe₂),Tungsten disulfide(WS₂),and Tungsten diselenide(WSe₂)was conducted by means of density functional theory(DFT)calculations.Our results indicate that the impact of the lateral heterostructures has a relatively weak mechanical strength for all the TMD monolayers.The significant correlation bet ween the mechanical properties of the TMD monolayers and their structural phases can be used to tune their stiffness of the materials.Our findings,therefore,suggest a novel strategy to manipulate the mechanical characteristics of TMDs by engineering their structural phases for their practical applications.     

Symmetry based properties of the transition metal dichalcogenide nanotubes

The full geometrical symmetry groups (the line groups) of the monolayered, 2Hb and 3R polytypes of the inorganic MoS₂ and WS₂ micro- and nanotubes of arbitrary chirality are found. This is used to find the coordinates of the representative atoms sufficient to determine completely the geometrical structure of the tubes. Then some physical properties which can be deduced from the symmetry are discussed: electron band degeneracies, selection rules, general forms of the second rank tensors and potentials, phonon spectra. Received 13 April 2000     

Magnetic and topological properties in hydrogenated transition metal dichalcogenide monolayers

Two-dimensional (2D) transition metal dichalcogenide (TMD) monolayers have currently been of immense interest in materials research because of their versatility, and tunable electronic and magnetic properties. In this study, we systematically studied the electronic and magnetic properties in pristine and hydrogenated 1T, 1T’, and 2H TMD monolayers. We found Group IV (Ti, Zr, and Hf), VI (Cr, Mo, and W), and X (Ni, Pd, and Pt) pristine TMD monolayers, respectively, mostly adopted 1T, 2H, and 1T as their stable structures, except for WTe₂ which exhibits 1T’. The stable 1T’ structure only exists for pristine WTe₂ and it had been identified as a topological insulator with a band gap of 0.11 eV. Upon hydrogenation, a structural phase transition occurred from 1T to 2H in Group IV, while for Group X, the stable structure remained 1T. For Group VI, the stable phase transitioned from 1T to 2H or 1T’ phases. Moreover, we found nineteen 2D magnetic materials through hydrogenation. Finally, further exploration of band topologies under hybrid functional calculations revealed that four of these identified magnetic monolayer structures exhibit quantum anomalous Hall effect. Our findings show that hydrogenated TMDs provide a new ground in searching for materials which have the potential for spintronics applications.     

Controlling spin-orbit coupling strength of bulk transition metal dichalcogenide semiconductors

Transition metal dichalcogenide (TMD) semiconductors are attracting much attention in research regarding device physics based on their unique properties that can be utilized in spintronics and valleytronics. Although current studies concentrate on the monolayer form due to the explicitly broken inversion symmetry and the direct band gap, bulk materials also hold the capability of carrying spin and valley current. In this study, we report the methodology to continuously control the spin-orbit coupling (SOC) strength of bulk TMDs Mo_1-xW_xSe₂ by changing the atomic ratio between Mo and W. The results show the size of band splitting at the K valley the measure of the coupling strength is linearly proportional to the atomic ratio of Mo and W. Our results thus demonstrate how to precisely tune the SOC coupling strength, and the collected information of which can serve as a reference for future applications of bulk TMDs.     

Onion-structured transition metal dichalcogenide nanoparticles by laser fabrication in liquids and atmospheres

Since the discovery of transition metal dichalcogenide (TMDC) nanoparticles (NPs) with the onion-like structure, many efforts have been made to develop their fabrication methods. Laser fabrication (LF) is one of the most promising methods to prepare onion-structured TMDC (or OS-TMDC) NPs due to its green, flexible, and scalable syntheses. In this mini-review article, we systematically introduce various laser-induced OS-TMDC (especially the OS-MoS₂) NPs, their formation mechanism, properties, and applications. The preparation routes mainly include laser ablation in liquids and atmospheres, and laser irradiation in liquids. The various formation mechanisms are then introduced based on the different preparation routes, to describe the formations of the corresponding OS-NPs. Finally, some interesting properties and novel applications of these NPs are briefly demonstrated, and a short outlook is also given. This review could help to understand the progress of the laser-induced OS-TMDC NPs and their applications.     

Novel mechanism of a charge density wave in a transition metal dichalcogenide

The charge density wave (CDW) is usually associated with Fermi surfaces nesting. We here report a new CDW mechanism discovered in a 2H-structured transition metal dichalcogenide, where the two essential ingredients of the CDW are realized in very anomalous ways due to the strong-coupling nature of the electronic structure. Namely, the CDW gap is only partially open, and charge density wave vector match is fulfilled through participation of states of the large Fermi patch, while the straight Fermi surface sections have secondary or negligible contributions.     

Controlling the stability and the electronic structure of transition metal dichalcogenide single layer under chemical doping

By means of ab initio calculation based on density-functional theory (DFT), we have investigated the electronic and optical properties of single layer MoSe₂ under chemical doping by various groups, such as ?H, ?OH, ?NH₂ and ?CH₃. This work is generalized for all polymorph 1H, 1T, 1T′ and the new investigated phase 1T″. We found that all those functional groups (FG) bonded covalently to the chalcogen atom (Se). The evaluation of adsorption energy shows that the hydrogen atom binds more strongly than other functional groups in particular with the T phase. Furthermore, the attachment of functional groups to T-MoSe₂ leads to dramatic changes to the structure stability and the optoelectronic properties of the material by tuning its band gap from metallic to a semiconductor. Also, we found that the band gap is strongly depending on the type and the densities of dopants.     

Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide

The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconducting transition metal dichalcogenides.Unlike the corresponding bulk material,our simulations show that monolayer MX₂（M = Mo and W;X = S,Se,and Te） exhibits a negative thermal expansion at low temperatures,induced by the bending modes.The transition from contraction to expansion at higher temperatures is observed.Interestingly,the thermal expansion can be tailored regularly by alteration of the M or X atom.Detailed analysis shows that the positive thermal expansion coefficient is determined mainly by the in-plane stiffness,which can be expressed by a simple relationship.Essentially the regularity of this change can be attributed to the difference in charge transfer between the different elements.These findings should be applicable to other two-dimensional systems.     

Formation of the chemical composition of transition metal dichalcogenide thin films at pulsed laser deposition

The formation of the chemical composition of dichalcogenide films at pulsed laser deposition in vacuum and in rarefied gases (Ar, H₂) is investigated with MoSe _x thin-film coatings. It is found that deposition in gases increases the selenium concentration and somewhat flattens the composition over the substrate surface. To elucidate the mechanisms underlying the MoSe _x film formation, a computer model is used that simulates the motion of a pulsed laser-initiated atomic flux through a rarefied gaseous medium. Using this model, the energy and angular parameters of atomic Mo and Se fluxes toward the substrate are calculated. It is shown that the expansion dynamics of laser plume components (Mo and Se) and the selective sputtering of selenium are the main factors governing the formation of the chemical composition and its distribution over the substrate. The influence of the sort of gas on the efficiency of atomic flux slowdown and scattering and on material losses during deposition is considered.     

Interface engineering of transition metal dichalcogenide/GaN heterostructures: Modified broadband for photoelectronic performance

The GaN-based heterostructures are widely used in optoelectronic devices, but the complex surface reconstructions and lattice mismatch greatly limit the applications. The stacking of two-dimensional transition metal dichalcogenide (TMD = MoS₂, MoSSe and MoSe₂) monolayers on reconstructed GaN surface not only effectively overcomes the larger mismatch, but also brings about novel electronic and optical properties. By adopting the reconstructed GaN (0001) surface with adatoms (N-ter GaN and Ga-ter GaN), the influences of complicated surface conditions on the electronic properties of heterostructures have been investigated. The passivated N-ter and Ga-ter GaN surfaces push the mid-gap states to the valence bands, giving rise to small bandgaps in heterostructures. The charge transfer between Ga-ter GaN surface and TMD monolayers occurs much easier than that across the TMD/N-ter GaN interfaces, which induces stronger interfacial interaction and larger valence band offset (VBO). The band alignment can be switched between type-I and type-II by assembling different TMD monolayers, that is, MoS₂/N-ter GaN and MoS₂/Ga-ter GaN are type-II, and the others are type-I. The absorption of visible light is enhanced in all considered TMD/reconstructed GaN heterostructures. Additionally, MoSe₂/Ga-ter GaN and MoSSe/N-ter GaN have larger conductor band offset (CBO) of 1.32 eV and 1.29 eV, respectively, extending the range from deep ultraviolet to infrared regime. Our results revel that the TMD/reconstructed GaN heterostructures may be used for high-performance broadband photoelectronic devices.     

Valley polarization in transition metal dichalcogenide layered semiconductors: Generation,relaxation, manipulation and transport

In recent years, valleytronics researches based on 2D semiconducting transition metal dichalcogenides have attracted considerable attention. On the one hand, strong spin–orbit interaction allows the presence of spin–valley coupling in this system, which provides spin addressable valley degrees of freedom for information storage and processing. On the other hand, large exciton binding energy up to hundreds of me V enables excitons to be stable carriers of valley information.Valley polarization, m...     

Nonlinear optics near the metal insulator transition

Large, free-carrier-induced, optical nonlinearities are observed in n-Si:P near the metal-insulator transition. _X⁽³⁾ varies superlinearly with n, suggesting an impurity interaction mechanism. A theory of the effect shows that it measures the pile-up of electron density at the impurities. The experiments imply that the pile-up varies rapidly with electron energy near the transition.     

弱光下的非线性效应

在弱光下的非线性效应研究是高度创新的多学科前沿交叉热点,它突破经典非线性光学的效率低、介质损伤、频率限制等局限,又具有量子纠缠量子信息等特点,在微弱信号检测、介质微观结构探测、新型激光量子器件研制等领域有重大意义。介绍了弱光下非线性效应的物理图像以及当前研究动态和应用前景。     

Study of structural transition of nickel metal under temperature

A molecular dynamics (MD) simulation study has been performed to investigate the structural transition of nickel metal using Pak–Doyama potential. The local atomic structure was analyzed through the radial distribution function (RDF), coordination number distribution, simplex statistics and three-dimensional visualization. It was shown that the splitting of the second peak of RDF appears when the liquid transforms to amorphous solid. This feature originated from the transformation of simplexes from strongly to weakly distorted tetrahedron type. We found that the liquid state contains a significant number of nanocrystal nuclei which strongly depend on the temperature and MD time steps. Accordingly, the simulation shows that the crystallization originated from expanding of nanocrystal nucleation process. The thermodynamic properties are also estimated through the dependence of mean-squared displacement on the MD time steps.     

Antiferromagnetic half-metallicity of transition metal nitrides under volume expansion

The transition metal pnictides ABX₂ have been recently proposed as half-metallic fully compensated ferrimagnets, also briefly referred to as half-metallic “antiferromagnets” [N. Long, M.Ogura, H. Akai, J. Phys.: Condens. Matter 21, 064241 (2009)]. In this work we carry out a systematic study of the more promising cases of the transition metal nitrides MnCoN₂ and NiCrN₂ on the basis of density functional theory in the framework of full-potential linearized augmented plane wave method. The electronic structures and the magnetic properties of the above hypothetical compounds in Zinc-blende-type, NaCl-type, and Wurtzite-type structure are calculated within generalized gradient approximation. The results reveal that, although these compounds are metallic in their bulk equilibrium in all three structures, they exhibit antiferromagnetic half-metallicity under negative stress or volume expansion in a limited range of lattice parameters, which is significantly larger than the equilibrium values. This suggests that a situation in which half-metallicity may arise, is when these compounds are coated on semiconducting layers of larger lattice constant.     

Nonmetal - metal transition in liquid Se under high pressure

Abstract

Nonmetal-metal transition in liquid Se was discovered under high pressure. The tripple point between nonmetallic liquid, metallic liquid and solid phase has the position P_t=(3,6±0,5) GPa, T_t=(900±20) K. The transition has some features of a first order phase transition.     

PSD位置响应特性与光源照射方式的关系研究

推导出在四边形二维PSD光源静止照射和连续扫描照射下的位置响应特性理论解,比较两种光源照射方式下引起相对位置变化,讨论了光源扫描速度对探测光入射位置信息的影响,得出结论:在两种光源照射方式下,二维PSD探测光入射位置存在严重的非线性,但是响应时间比一维PSD短。光源扫描速度越小,2DPSD探测到的位置误差越小,并且光生电势分布的最大值越小。     

基于旋转照明光的数字全息相干噪声抑制

提出一种数字全息相干噪声抑制方法。首先在照明光方位角给定的前提下,通过在极向平面内连续旋转照明光,实现在多角度照明条件下记录离轴数字全息图。然后对所获得的全息图分别重构,同时利用倾斜相差补偿算法和数字图像自相关配准方法分别补偿再现像的相位倾斜及横向偏移。最后将重构像进行非相干叠加,从而有效抑制再现像的相干噪声。实验结果及相关统计评价数据皆验证了该方法的有效性。