How good can monolayer MoS₂ transistors be?

Monolayer molybdenum disulfide (MoS(2)), unlike its bulk form, is a direct band gap semiconductor with a band gap of 1.8 eV. Recently, field-effect transistors have been demonstrated experimentally using a mechanically exfoliated MoS(2) monolayer, showing promising potential for next generation electronics. Here we project the ultimate performance limit of MoS(2) transistors by using nonequilibrium Green's function based quantum transport simulations. Our simulation results show that the strength of MoS(2) transistors lies in large ON-OFF current ratio (>10(10)), immunity to short channel effects (drain-induced barrier lowering ～10 mV/V), and abrupt switching (subthreshold swing as low as 60 mV/decade). Our comparison of monolayer MoS(2) transistors to the state-of-the-art III-V materials based transistors, reveals that while MoS(2) transistors may not be ideal for high-performance applications due to heavier electron effective mass (m = 0.45 m(0)) and a lower mobility, they can be an attractive alternative for low power applications thanks to the large band gap and the excellent electrostatic integrity inherent in a two-dimensional system.     

Photoluminescence from chemically exfoliated MoS2

A two-dimensional crystal of molybdenum disulfide (MoS2) monolayer is a photoluminescent direct gap semiconductor in striking contrast to its bulk counterpart. Exfoliation of bulk MoS2 via Li intercalation is an attractive route to large-scale synthesis of monolayer crystals. However, this method results in loss of pristine semiconducting properties of MoS2 due to structural changes that occur during Li intercalation. Here, we report structural and electronic properties of chemically exfoliated MoS2. The metastable metallic phase that emerges from Li intercalation was found to dominate the properties of as-exfoliated material, but mild annealing leads to gradual restoration of the semiconducting phase. Above an annealing temperature of 300 °C, chemically exfoliated MoS2 exhibit prominent band gap photoluminescence, similar to mechanically exfoliated monolayers, indicating that their semiconducting properties are largely restored.     

掺杂单层MoS_2电子结构的第一性原理计算

采用第一性原理研究Cu,Ag,Au掺杂单层MoS_2的键长畸变、能带结构和态密度。探讨Cu,Ag,Au掺杂对单层MoS_2电子结构的影响。结果表明:Cu,Ag,Au在S位掺杂的杂质能都低于在Mo位掺杂的杂质能,其在S位掺杂的体系的稳定性强于在Mo位掺杂的体系。在S位掺杂时,杂质与最近邻的Mo,S原子的键长都发生了畸变,畸变率最大的是dAu-Mo,达23.8%。与单层MoS_2的超胞相比,掺杂体系的禁带中出现了4条新能级,导带和价带的能量向低能区移动。杂质原子周围存在着电荷聚集,同时也存在电荷损失。     

Laser-thinning of MoS₂: on demand generation of a single-layer semiconductor

Single-layer MoS(2) is an attractive semiconducting analogue of graphene that combines high mechanical flexibility with a large direct bandgap of 1.8 eV. On the other hand, bulk MoS(2) is an indirect bandgap semiconductor similar to silicon, with a gap of 1.2 eV, and therefore deterministic preparation of single MoS(2) layers is a crucial step toward exploiting the large direct bandgap of monolayer MoS(2) in electronic, optoelectronic, and photovoltaic applications. Although mechanical and chemical exfoliation methods can be used to obtain high quality MoS(2) single layers, the lack of control in the thickness, shape, size, and position of the flakes limits their usefulness. Here we present a technique for controllably thinning multilayered MoS(2) down to a single-layer two-dimensional crystal using a laser. We generate single layers in arbitrary shapes and patterns with feature sizes down to 200 nm and show that the resulting two-dimensional crystals have optical and electronic properties comparable to that of pristine exfoliated MoS(2) single layers.     

On‐Surface Synthesis of 8‐ and 10‐Armchair Graphene Nanoribbons

Armchair graphene nanoribbons (AGNRs) with 8 and 10 carbon atoms in width (8‐ and 10‐AGNRs) are synthesized on Au (111) surfaces via lateral fusion of nanoribbons that belong to different subfamilies. Poly‐para‐phenylene (3‐AGNR) chains are pre‐synthesized as ladder ribbons on Au (111). Subsequently, synthesized 5‐ and 7‐AGNRs can laterally fuse with 3‐AGNRs upon annealing at higher temperature, producing 8‐ and 10‐AGNRs, respectively. The synthetic process, and their geometric and electronic structures are characterized by scanning tunneling microscopy/spectroscopy (STM/STS). STS investigations reveal the band gap of 10‐AGNR (2.0 ± 0.1 eV) and a large apparent band gap of 8‐AGNRs (2.3 ± 0.1 eV) on Au (111) surface.     

Size-tunable Au nanoparticles on MoS(2)(0001)

Ultra-fine Au nanoparticles (NPs) show great application potential in catalysis. Size-tunable Au NPs have been fabricated on MoS(2) covered with monolayer 3,4,5,10-perylene tetracarboxylic dianhydride (PTCDA), and the morphological evolution as a function of Au deposition amount was investigated using scanning tunneling microscopy (STM). The PTCDA molecules act as a surfactant to stabilize ultra-fine Au NPs. Molecular scale STM images show that on MoS(2) the Au NPs with PTCDA molecules on top can be formed with height and lateral size down to 1.3?nm and 3.5?nm, respectively. By controlling the deposition amount and annealing temperature, the size of Au NPs can be tuned. After annealing at 270?°C to remove PTCDA, Au NPs with a linear size ≤5?nm can be obtained on MoS(2)(0001), facilitating the characterization of their intrinsic physical and chemical properties using various analytical techniques. In addition, photoemission spectroscopy data reveal charge transfer from Au NPs to PTCDA, indicating that the NPs possess more reactive chemical properties than bulk Au.     

Quasi‐Monolayer Black Phosphorus with High Mobility and Air Stability

Black phosphorus (BP) exhibits thickness‐dependent band gap and high electronic mobility. The chemical intercalation of BP with alkali metal has attracted attention recently due to the generation of universal superconductivity regardless of the type of alkali metals. However, both ultrathin BP, as well as alkali metal‐intercalated BP, are highly unstable and corrode rapidly under ambient conditions. This study demonstrates that alkali metal hydride intercalation decouples monolayer to few layers BP from the bulk BP, allowing an optical gap of ≈1.7 eV and an electronic gap of 1.98 eV to be measured by photoluminescence and electron energy loss spectroscopy at the intercalated regions. Raman and transport measurements confirm that chemically intercalated BP exhibits enhanced stability, while maintaining a high hole mobility of up to ≈800 cm² V^?1 s^?1 and on/off ratio exceeding 10³. The use of alkali metal hydrides as intercalants should be applicable to a wide range of layered 2D materials and pave the way for generating highly stable, quasi‐monolayer 2D materials.     

Thermal conduction across the one-dimensional interface between a MoS<Subscript>2</Subscript> monolayer and metal electrode

The thermal conductance across the one-dimensional (1D) interface between a MoS2 monolayer and Au electrode (edge-contact) has been investigated using molecular dynamics simulations.Although the thermal conductivity of monolayer MoS2 is 2-3 orders of magnitude lower than that of graphene,the covalent bonds formed at the interface enable interfacial thermal conductance (ITC) that is comparable to that of a graphene-metal interface.Each covalent bond at the interface serves as an independent channel for thermal conduction,allowing ITC to be tuned linearly by changing the interfacial bond density (controlling S vacandes).In addition,different Au surfaces form different bonding configurations,causing large ITC variations.Interestingly,the S vacancies in the central region of MoS2 only slightly affect the ITC,which can be explained by a mismatch of the phonon vibration spectra.Further,at room temperature,ITC is primarily dominated by phonon transport,and electron-phonon coupling plays a negligible role.These results not only shed light on the phonon transport mechanisms across 1D metal-MoS2 interfaces,but also provide guidelines for the design and optimization of such interfaces for thermal management in MoS2-based electronicdevices.     

Variable-temperature scanning tunneling microscopy and scanning tunneling spectroscopy study on copper phthalocyanine ultrathin films on a Au(111) surface

Variable-temperature high-resolution scanning tunneling microscopy (STM) images reveal that well-ordered copper phthalocyanine (CuPc) strips can be self-assembled by depositing CuPc molecules on a Au(111) surface. The self-assembled strips are supposed to result from the balance of the intermolecular interaction and the interaction between the molecules and substrate during annealing. The energy band (approximately 1.9-2.1 eV) of CuPc, measured by scanning tunneling spectroscopy (STS), is comparable to the optical band gap (approximately 1.7 eV). Spectroscopic measurements confirm that a dipole layer and/or an effect of image force exist at the CuPc/Au(111) interface.     

Effect of annealing temperature on electrical properties of Au/polyvinyl alcohol/n-InP Schottky barrier structure

In the present work, thin film of polyvinyl alcohol (PVA) is fabricated on n-type InP substrate as an interfacial layer for electronic modification of Au/n-InP Schottky contact. The electrical characteristics of Au/PVA/n-InP Schottky diode are determined at annealing temperature in the range of 100-300 °C by current-voltage (I-V) and capacitance-voltage (C-V) methods. The Schottky barrier height and ideality factor (n) values of the as-deposited Au/PVA/n-InP diode are obtained at room temperature as 0.66 eV (I-V), 0.82 eV (C-V) and 1.32, respectively. Upon annealing at 200 °C in nitrogen atmosphere for 1 min, the barrier height value increases to 0.81 eV (I-V), 0.99 eV (C-V) and ideality factor decreases to 1.18. When the contact is annealed at 300 °C, the barrier height value decreases to 0.77 eV (I-V), 0.96 eV (C-V) and ideality factor increases to 1.22. It is observed that the interfacial layer of PVA increases the barrier height by the influence of the space charge region of the Au/n-InP Schottky junction. The discrepancy between Schottky barrier heights calculated from I-V and C-V measurements is also explained. Further, Cheung's functions are used to extract the series resistance of Au/PVA/n-InP Schottky diode. The interface state density as determined by Terman's method is found to be 1.04 × 10¹² and 0.59 × 10¹² cm^− 2 eV^− 1 for the as-deposited and 200 °C annealed Au/PVA/n-InP Schottky diodes. Finally, it is seen that the Schottky diode parameters changed with increase in the annealing temperature.     

First-principles study of the electronic,optical and bonding properties in dolomite

The structural, electronic, optical properties and chemical bonding of dolomite CaMg(CO₃)₂ (rhombohedral calcite-type structure) are investigated using plane wave pseudopotential density-functional theory (DFT) method taking the local density approximation (LDA) and the generalized gradient approximation (GGA) as the exchange–correlation energy functional. The structural properties are consistent with the early experimental and theoretical results. The indirect electronic band gap is estimated to be ～5.0 eV, which is less than the optical band gap measured from the fundamental absorption edge of ～6.0 eV. The optical band gap is also consistent with the experimental band gap of similar calcite-type structure. A noticeable difference for the LDA and GGA derived transition peaks and a significant optical anisotropy are observed in the optical spectra. The analysis of electronic density of states, Mulliken charge and bonding population shows the coexistence of covalent and ionic bonding in the dolomite structure and the results are consistent with previous theoretical calculations.     

二维层状WS2/MoS2异质结中镧系近红外光子发射与能量转移（英文）

镧系离子由于其独特的光子特性而备受关注.二维层状范德华异质结的光电特性和器件性能受到界面耦合的极大影响,该异质结通常是由两层或多层过渡金属二硫化物(TMD)堆叠而成.本文通过两步合成构建了镧系离子掺杂的层状WS2/MoS2异质结.所制备的掺杂薄膜是在晶圆衬底上生长的高度织构纳米片.更重要的是,由于两个TMD层中镧系离子之间的能量转移,层状异质结的结构减少了因均匀掺杂或浓度猝灭而引起的无益交叉松弛,所制备的堆叠异质结能够在近红外通讯窗口产生高效的光子发射.镧系掺杂和能量转移的研究结果表明,镧系离子可以有效地扩展TMD薄膜的发射波段及其异质结构.本工作所发展的镧系掺杂TMD异质结有助于进一步研究原子级超薄近红外光子器件.     

Thermal evolution of morphological,optical, and photocatalytic properties of Au–Cu2O–CuO nanocomposite thin film

Plasmonic nanocomposite thin films find exciting applications in environmental remediation and photovoltaics. We report on thermal annealing driven development of morphology, structure and photocatalytic performance of Au–Cu₂O–CuO nanocomposite thin film. Nanocomposite thin film coatings of Au–Cu₂O–CuO, prepared by radio frequency (RF) magnetron co-sputtering, were annealed at different temperatures. Thermal annealing driven evolution of morphology of Au–Cu₂O–CuO nanocomposite was studied by field emission scanning electron microscopy (FESEM), which revealed significant growth in size of nanostructures from 10 nm to 69 nm upon annealing. X-ray diffraction (XRD) together with Raman studies confirmed the nanocomposite nature of Au–Cu₂O–CuO film. UV-visible diffuse reflectance spectroscopy (UV-vis-DRS) studies showed band gap variation from 2.44 eV to 1.8 eV upon annealing at 250 °C. Nanocomposite thin film annealed at 250 °C exhibited superior photocatalytic activity for organic pollutants [methylene blue (MB) and methyl orange (MO)] decomposition. The origins of thermal transformation of morphological, optical and photocatalytic behaviour of the Au–Cu₂O–CuO nanocomposite coating are discussed.

     

Electronic Properties of C60 Thin Films

Abstract

The electronic structure of polycrystalline C₆₀ thin films has been investigated using surface photovoltage spectroscopy (SPS) and conductivity measurements. the films show n-type semiconductivity with an activation energy of ～ 0.8 eV as found from the temperature dependence of the conductivity at high temperatures. the electronic structure emerging from our SPS results comprises a 1.6 eV photo-conduction gap, a mobility gap of about 2.25 eV and two gap states, a donor and an acceptor, at 0.35 eV and (1.0-1.1) eV, respectively, below the photo-conduction edge. the results indicate the possibility of the existence of band tails, extending into the optical gap of these films, as well as other deep gap states.     

退火诱导MgZnO薄膜(220)晶向晶化性质的研究

采用激光脉冲沉积法(PLD)在石英玻璃上成功制备了一系列MgZnO薄膜。并通过选用高Mg含量的靶材,成功将薄膜的吸收边调节至极紫外区域(200～280nm),经计算MgZnO薄膜的带隙高达5.46eV。进一步研究这种高Mg含量的MgZnO薄膜的结构特性,对薄膜进行了热退火处理,并首次观察到依赖于退火温度变化的(220)取向衍射峰的变化。     

平面应变对二维单层MoSi2N4能带结构和光电性质的影响

二维单层MoSi₂N₄具有优异的载流子输运能力与出色的化学稳定性, 受到了广泛关注, 但其光电性质与外加平面应变间的内在关系尚未展开深入探讨。本研究采用平面波超软赝势方法探索了平面应变对二维单层MoSi₂N₄能带结构和光电性质的影响, 发现单层MoSi₂N₄为间接带隙半导体, 其价带顶由Mo4d轨道和部分N2p轨道杂化而成, 导带底则均由Mo4d轨道组成。在拉应变作用下, 单层MoSi₂N₄的带隙逐渐变窄且光生载流子的有效质量不断减小; 在压应变作用下, 其带隙逐渐变宽, 光生载流子的有效质量缓慢增大。值得注意的是, 当压应变ε=-2.8%时, 体系由间接带隙转变为直接带隙。单层MoSi₂N₄的光学吸收表现出明显的各向异性, 且在平面应变作用下光吸收带边发生了不同程度的移动, 有效地拓展了体系的光谱响应范围, 有利于提升光电特性。这可为进一步研究二维单层MoSi₂N₄在新型可调谐纳米光电器件领域的应用提供理论指导。     

Chemical synthesis, structural and optical properties of quantum sized semiconducting tin(II) selenide in thin film form

A chemical route to nanocrystalline photoconducting tin(II) selenide quantum dots in thin film form was developed and the structural and optical properties of the synthesized materials were studied. The synthesized SnSe nanocrystals deposited as thin films belong to the orthorhombic crystalline system. Unit cell parameters of the as-deposited and thermally treated semiconducting quantum dots in thin film form were determined from experimental X-ray diffraction data employing multiple regression analysis technique. An average crystal size of 14.8 nm was estimated for as-deposited SnSe quantum dots using the Debye-Scherrer approach which increases to 23.3 nm upon annealing. Average crystal size increase upon thermal treatment is accompanied by slight enlargement of the unit cell parameters. On the basis of optical absorption studies of the SnSe films, conclusions regarding the band structure of this material in reciprocal space were derived. The as-deposited films are characterized by indirect band gap energy of 1.20 eV which exhibits a slight red shift to 1.10 eV upon annealing. Additional electronic transition of a direct type was found to occur at 1.74 eV in the case of as-deposited films, shifting to 1.65 eV in the course of annealing. All these values are blue-shifted with respect to the macrocrystalline material ones, which along with the red shift detected upon annealing, is a strong indication of the three-dimensional confinement effects in the studied nanocrystals.     

Active {010} facet-exposed Cu2MoS4 nanotube as high-efficiency photocatalyst

Rational design and facet-engineering of nanocrystal is an effective strategy to optimize the catalytic performance of abundant and economic semiconductorbased photocatalysts.In this study,we demonstrate a novel ternary Cu2MoS4 nanotube with the {010} facet exposed,synthesized via a hydrothermal method.Compared with two-dimensional Cu2MoS4 nanosheet with the {001} facet exposed,this one-dimensional nanotube exhibits highly enhanced performance of photodegradation and water splitting.Both theoretical calculations and experimental results suggest that the conduction band minimum (CBM) of the {010} facet crystal shows lower potential than that of the {001} facet.In particular,the up-shifted CBM in Cu2MoS4 nanotube is significantly beneficial for the absorption of dye molecules and reduction of H+ to H2.These results may open a new route for realizing high-efficiency photocatalysts based on Cu2MX4 by facet engineering.     

Temperature‐Triggered Sulfur Vacancy Evolution in Monolayer MoS2/Graphene Heterostructures

The existence of defects in 2D semiconductors has been predicted to generate unique physical properties and markedly influence their electronic and optoelectronic properties. In this work, it is found that the monolayer MoS₂ prepared by chemical vapor deposition is nearly defect‐free after annealing under ultrahigh vacuum conditions at ≈400 K, as evidenced by scanning tunneling microscopy observations. However, after thermal annealing process at ≈900 K, the existence of dominant single sulfur vacancies and relatively rare vacancy chains (2S, 3S, and 4S) is convinced in monolayer MoS₂ as‐grown on Au foils. Of particular significance is the revelation that the versatile vacancies can modulate the band structure of the monolayer MoS₂, leading to a decrease of the bandgap and an obvious n‐doping effect. These results are confirmed by scanning tunneling spectroscopy data as well as first‐principles theoretical simulations of the related morphologies and the electronic properties of the various defect types. Briefly, this work should pave a novel route for defect engineering and hence the electronic property modulation of three‐atom‐thin 2D layered semiconductors.