Large magnetocaloric effect in van der Waals crystal CrBr3

We study the magnetocaloric effect (MCE) in van der Waals (vdW) crystal CrBr₃. Bulk CrBr₃ exhibits a second-order paramagnetic-ferromagnetic phase transition with T_C = 33 K. The maximum magnetic entropy change −ΔS_M near T_C is about 7.2 J·kg⁻¹·K⁻¹ with the maximum adiabatic temperature change ΔT^max_ad = 2.37 K and the relative cooling power RCP= 191.5 J·kg⁻¹ at μ₀H = 5 T, all of which are remarkably larger than those in CrI₃. These results suggest that the vdW crystal CrBr₃ is a promising candidate for the low-dimensional magnetic refrigeration in low temperature region.     

Anisotropic thermoelectric transport properties in polycrystalline SnSe_2

It is reported that SnSe_2 consisting of the same elements as SnSe, is a new promising thermoelectric material with advantageous layered structure. In this work, the thermoelectric performance of polycrystalline SnSe_2 is improved through introducing SnSe phase and electron doping(Cl doped in Se sites). The anisotropic transport properties of SnSe_2 are investigated. A great reduction of the thermal conductivity is achieved in SnSe_2 through introducing SnSe phase, which mainly results from the strong SnSe_2–SnSe inter-phase scattering. Then the carrier concentration is optimized via Cl doping, leading to a great enhancement of the electrical transport properties, thus an extraordinary power factor of ～5.12 μW·cm~(-1)·K~(-2) is achieved along the direction parallel to the spark plasma sintering(SPS) pressure direction( P). Through the comprehensive consideration on the anisotropic thermoelectric transport properties, an enhanced figure of merit ZT is attained and reaches to ～ 0.6 at 773 K in SnSe_2-2% SnSe after 5% Cl doping along the P direction, which is much higher than ～ 0.13 and ～ 0.09 obtained in SnSe_2-2% SnSe and pristine SnSe_2 samples, respectively.     

Emerging weak antilocalization effect in Ta0.7Nb0.3Sb2 semimetal single crystals

Weak antilocalization (WAL) effect is commonly observed in low-dimensional systems, three-dimensional (3D) topological insulators and semimetals. Here, we report the growth of high-quality Ta_0.7Nb_0.3Sb₂ single crystals via the chemical vapor transport (CVT). Clear sign of the WAL effect is observed below 50 K, probably due to the strong spin−orbital coupling in 3D bulk. In addition, it is worth noting that a relatively large MR of 120% appears under 1 T magnetic field at T = 2 K. Hall measurements and two-band model fitting results reveal high carrier mobility (>1000 cm²·V⁻¹·s⁻¹ in 2–300 K region), and off-compensation electron/hole ratio of ~8:1. Due to the angular dependence of the WAL effect and the fermiology of the Ta_0.7Nb_0.3Sb₂ crystals, interesting magnetic-field-induced changes of the symmetry of the anisotropic magnetoresistance (MR) from two-fold (≤ 0.6 T) to four-fold (0.8–1.5 T) and finally to two-fold (≥ 2 T) are observed. This phenomenon is attributed to the mechanism shift from the low-field WAL dominated MR to WAL and fermiology co-dominated MR and finally to high-field fermiology dominated MR. All these signs indicate that Ta_0.7Nb_0.3Sb₂ may be a topological semimetal candidate, and these magnetotransport properties may attract more theoretical and experimental exploration of the (Ta,Nb)Sb₂ family.     

A self-driven photodetector based on a SnS2/WS2 van der Waals heterojunction with an Al2O3 capping layer

Photodetectors based on two-dimensional (2D) materials have attracted considerable attention because of their unique properties. To further improve the performance of self-driven photodetectors based on van der Waals heterojunctions, a conductive band minimum (CBM) matched self-driven SnS₂/WS₂ van der Waals heterojunction photodetector based on a SiO₂/Si substrate has been designed. The device exhibits a positive current at zero voltage under 365 nm laser illumination. This is attributed to the built-in electric field at the interface of the SnS₂ and WS₂ layer, which will separate and transport the photogenerated carriers, even at zero bias voltage. In addition, the Al₂O₃ layer is covered by the surface of the SnS₂/WS₂ photodetector to further improve the performance, because the Al₂O₃ layer will introduce tensile stress on the surface of the 2D materials leading to a higher electron concentration and smaller effective mass of electrons in the films. This work provides an idea for the research of self-driven photodetectors based on a van der Waals heterogeneous junction.     

Fabrication and characterization of the normally-off N-channel lateral 4H–SiC metal–oxide–semiconductor field-effect transistors

In this paper, the normally-off N-channel lateral 4H–Si C metal–oxide–semiconductor field-effect transistors(MOSFFETs) have been fabricated and characterized. A sandwich-(nitridation–oxidation–nitridation) type process was used to grow the gate dielectric film to obtain high channel mobility. The interface properties of 4H–Si C/SiO_2 were examined by the measurement of HF I–V, G–V, and C–V over a range of frequencies. The ideal C–V curve with little hysteresis and the frequency dispersion were observed. As a result, the interface state density near the conduction band edge of 4H–Si C was reduced to 2 × 10~(11) e V~(-1)·cm~(-2), the breakdown field of the grown oxides was about 9.8 MV/cm, the median peak fieldeffect mobility is about 32.5 cm~2·V~(-1)·s~(-1), and the maximum peak field-effect mobility of 38 cm~2·V~(-1)·s~(-1) was achieved in fabricated lateral 4H–Si C MOSFFETs.     

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.     

N2在页岩干酪根上的吸附特征

采用密度泛函理论的wB97XD方法、RDG函数方法和counterpoise correction理论,研究氮气在干酪根C₂₈H₁₄O和氮掺杂干酪根C₂₇H₁₄ON上的吸附特征。结果表明：N₂在干酪根上的活性吸附位点为苯环上方中心位置,吸附能在8~10 kJ·mol^-1之间,N₂和干酪根之间的相互作用主要是范德华相互作用和空间排斥作用。氮掺杂改变了干酪根的构型和电子云分布,导致含氮杂环不再是稳定的活性吸附位点,增强了排斥作用,使吸附能略有减小。研究结果对理解干酪根吸附小分子的特征有重要意义,能够为页岩气的开采提供理论支持。     

单层二硫化钼多相性质及相变的第一性原理研究

本文基于密度泛函的第一性原理,并引入范德瓦耳斯力修正,研究了单层二硫化钼2H,1T,ZT三种相的电学性质及相变原理.首先通过结构弛豫确定了三种相的几何结构,能带和态密度计算证实1T相具有金属性质,ZT相具有半导体性质,带隙为0.01 eV.然后结合变形势理论计算了2H和ZT相的迁移率,ZT相的迁移率高达104cm~2·V~(-1)·s~(-1),进一步拓展了单层二硫化钼的应用范围.最后通过对比三种相吸附锂原子结合能,计算2H-1T相变能量曲线,解释了引起二硫化钼相变的原因.本文的研究结果将对单层二硫化钼实验制备表征以及相关光电器件性能分析提供重要参考.     

High-sensitive phototransistor based on vertical HfSe2/MoS2 heterostructure with broad-spectral response

Van der Waals heterostructures based on the two-dimensional (2D) semiconductor materials have attracted increasing attention due to their attractive properties. In this work, we demonstrate a high-sensitive back-gated phototransistor based on the vertical HfSe₂/MoS₂ heterostructure with a broad-spectral response from near-ultraviolet to near-infrared and an efficient gate tunability for photoresponse. Under bias, the phototransistor exhibits high responsivity of up to 1.42×10³ A/W, and ultrahigh specific detectivity of up to 1.39×10¹⁵ cm·Hz^1/2·W^-1. Moreover, it can also operate under zero bias with remarkable responsivity of 10.2 A/W, relatively high specific detectivity of 1.43×10¹⁴ cm·Hz^1/2·W^-1, ultralow dark current of 1.22 fA, and high on/off ratio of above 10⁵. These results should be attributed to the fact that the vertical HfSe₂/MoS₂ heterostructure not only improves the broadband photoresponse of the phototransistor but also greatly enhances its sensitivity. Therefore, the heterostructure provides a promising candidate for next generation high performance phototransistors.     

微波低温制备Mg2Si0.4Sn0.6-yBiy热电材料的传输机理

德拜弛豫理论表明, 在频率为2.45 GHz的外加交变电磁场的作用下, 微波对极性分子的极化过程约为10^-10 s, 因此利用微波固相反应可以在短时低温条件下制备出纳米粉体材料. 本文以MgH₂代替Mg粉, 利用微波固相反应在低温下制备了Mg₂Si_0.4Sn_0.6-yBi_y (0 ≤y ≤q 0.03)固溶体, 并结合单带抛物线计算模型对其热电传输机理进行了分析. 研究结果表明: 利用该工艺可以有效抑制Mg的挥发和MgO 的生成, 在400 ℃保温15 min内即可完成MgH₂与Si粉和Sn粉的固相反应, 获得片层间距为100 nm的超细化学计量比产物; 杂质Bi的引入可以有效增加载流子浓度, 并引起晶格畸变, 在晶格畸变和样品特有的纳米片层结构的协同作用下, 声子得到有效散射, 样品具有最低的热导率1.36 W·m^-1·K^-1. 较低的有效掺杂率和复杂的能带结构具有降低能带态密度有效质量和减小载流子弛豫时间的双刃效应, 使得本征激发提前, 在600 K样品取得最大ZT值为0.66.     

Ca2+掺杂对CdO多晶热电性能的影响

以CaCO₃作为Ca²⁺源, 利用传统固相烧结法制备了Cd_1-xCa_xO (x=0, 0.01, 0.03, 0.05) 多晶块体样品并研究了Ca²⁺掺杂对CdO高温热电性能的影响. CaCO₃的掺入会导致CdO多晶载流子浓度降低, 使Cd_1-xCa_xO的电阻率ρ和塞贝克系数的绝对值|S|增大、电子热导率κ_e减小. 同时, 在CdO中掺入CaCO₃会引入点缺陷和气孔并可抑制CdO晶粒长大、晶界增多, 从而增加了对声子的散射, 使样品的声子热导率κ_p减小. 由于总热导率的大幅降低, Cd_0.99Ca_0.01O多晶样品在1000 K时的热电优值ZT可达0.42, 比本征CdO提高了约27%, 为迄今n型氧化物热电材料报道的最好结果之一.     

基于碳纳米薄膜/砷化镓范德华异质结的高性能自驱动光电探测器研究

基于碳纳米材料/体半导体范德华(vdW)异质结的光电器件可以同时实现碳纳米材料的超高载流子迁移率以及体半导体的优异光电性能,且具有结构简单、工艺简便、易于调控界面等优点.尤其是通过调控单壁碳纳米管(SWCNT)的直径/手性、费米能级等可以与体半导体形成能带匹配、具有原子级界面的新型混合维度vdW异质结.本文报道了一种基...     

Thermoelectric performance of XI2 (X = Ge,Sn, Pb) bilayers

We study the thermal and electronic transport properties as well as the thermoelectric (TE) performance of three two-dimensional (2D) XI₂ (X=Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI₂ monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1 W·m^{-1·K-1-1.7 W}·m^{-1·K-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the} XI₂ bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction-dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI₂, which provides the tunability on their TE characteristics.     

Van der Waals layered ferroelectric CuInP2S6: Physical properties and device applications

Copper indium thiophosphate, CuInP₂S₆, has attracted much attention in recent years due to its van der Waals layered structure and robust ferroelectricity at room temperature. In this review, we aim to give an overview of the various properties of CuInP₂S₆, covering structural, ferroelectric, dielectric, piezoelectric and transport properties, as well as its potential applications. We also highlight the remaining questions and possible research directions related to this fascinating material and other compounds of the same family.     

Thermoelectric enhancement in triple-doped strontium titanate with multi-scale microstructure

Strontium titanate(SrTiO_3) is a thermoelectric material with large Seebeck coefficient that has potential applications in high-temperature power generators.To simultaneously achieve a low thermal conductivity and high electrical conductivity,polycrystalline SrTiO_3 with a multi-scale architecture was designed by the co-doping with lanthanum,cerium,and niobium.High-quality nano-powders were synthesized via a hydrothermal method.Nano-inclusions and a nano/microsized second phase precipitated during sintering to form mosaic crystal-like and epitaxial-like structures,which decreased the thermal conductivity.Substituting trivalent Ce and/or La with divalent Sr and substituting pentavalent Nb with tetravalent Ti enhanced the electrical conductivity without decreasing the Seebeck coefficient.By optimizing the dopant type and ratio,a low thermal conductivity of 2.77 W·m~(-1)·K~(-1) and high PF of 1.1 mW·m~(-1)·K~(-2) at 1000 K were obtained in the sample co-doped with 5-mol% La,5-mol% Ce,and 5-mol% Nb,which induced a large ZT of 0.38 at 1000 K.     

镧掺杂BaSnO3薄膜的电学和光学特性

利用射频磁控溅射法在(LaAlO₃)_0.3(SrAl_0.5Ta_0.5O₃)_0.7 (001)单晶基底上生长了镧掺杂BaSnO₃外延薄膜. 通过Hall效应和热电势测量证实了镧掺杂BaSnO₃薄膜具有n型简并半导体特征, 并且基于载流子浓度和Seebeck系数计算出电子的有效质量为0.31m₀ (m₀为自由电子质量). 镧掺杂BaSnO₃薄膜在可见波段具有良好的透明性(透过率大于73%). 基于介电模型对薄膜的透过率曲线进行拟合, 从拟合结果中不仅得到了薄膜的厚度为781.2 nm, 能带宽度为3.43 eV、 带尾宽度为0.27 eV和复光学介电常数随波长的变化规律, 而且也强力地支持了基于电学参数计算电子有效质量的正确性.     

Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching

Favourable band alignment and excellent visible light response are vital for photochemical water splitting. In this work, we have theoretically investigated how ferroelectric polarization and its reversibility in direction can be utilized to modulate the band alignment and optical absorption properties. For this objective, 2D van der Waals heterostructures (HTSs) are constructed by interfacing monolayer MoS₂ with ferroelectric In2Se3. We find the switch of polarization direction has dramatically changed the band alignment, thus facilitating different type of reactions. In In₂Se₃/MoS₂/In₂Se₃ heterostructures, one polarization direction supports hydrogen evolution reaction and another polarization direction can favour oxygen evolution reaction. These can be used to create tuneable photocatalyst materials where water reduction reactions can be selectively controlled by polarization switching. The modulation of band alignment is attributed to the shift of reaction potential caused by spontaneous polarization. Additionally, the formed type-II van der Waals HTSs also significantly improve charge separation and enhance the optical absorption in the visible and infrared regions. Our results pave a way in the design of van der Waals HTSs for water splitting using ferroelectric materials.     

Deposition of lead iodide films on Rh(1 0 0) electrodes from colloidal solutions––the effect of an iodine adlayer

The growth of PbI₂ precipitates on single crystal substrates from colloidal solutions has been investigated with in air scanning tunneling microscopy and synchrotron-based X-ray photoelectron spectroscopy. The PbI₂ growth on Rh(1 0 0) results in nano-clusters with lateral dimensions between 30 and 60 Å, consistent with earlier reports. However, the growth of PbI₂ on a well-ordered iodinated Rh(1 0 0), denoted as (√2×√2)R45°-I, leads to atomically smooth PbI₂ films having a hexagonal symmetry with lattice constant identical to the bulk value of 4.5 Å. The heteroepitaxy is believed to be effected by the atomic iodine monolayer that helps to accommodate large lattice mismatch between PbI₂ and Rh surface with short-range van der Waals interaction.     

Ga掺杂对Cu_3SbSe_4热电性能的影响

采用熔融-淬火方法制备了Cu_(2.95)Ga_xSb_(1-x)Se_4(x=0,0.01,0.02和0.04)样品,系统地研究了Ga在Sb位掺杂对Cu_3SbSe_4热电性能的影响.研究结果表明,少量的Ga掺杂(x=0.01)可以有效提高空穴浓度,抑制本征激发,改善样品的电输运性能.掺Ga样品在625 K时功率因子达到最大值10μW/cm·K~2,比未掺Ga的Cu_(2.95)SbSe_4样品提高了约一倍.但是随着Ga掺杂浓度的进一步提高,缺陷对载流子的散射增强,同时载流子有效质量增大,导致载流子迁移率急剧下降.因此Ga含量增加反而使样品的电性能恶化.在热输运方面,Ga掺杂可以有效降低双极扩散对热导率的贡献,同时掺杂引入的点缺陷对高频声子有较强的散射作用,因此高温区的热导率明显降低.最终该体系在664 K时获得最大ZT值0.53,比未掺Ga的样品提高了近50%.     

Molecular beam epitaxy growth of monolayer hexagonal MnTe2 on Si(111) substrate

Monolayer MnTe₂ stabilized as 1T structure has been theoretically predicted to be a two-dimensional (2D) ferromagnetic metal and can be tuned via strain engineering. There is no naturally van der Waals (vdW) layered MnTe₂ bulk, leaving mechanical exfoliation impossible to prepare monolayer MnTe₂. Herein, by means of molecular beam epitaxy (MBE), we successfully prepared monolayer hexagonal MnTe₂ on Si(111) under Te rich condition. Sharp reflection high-energy electron diffraction (RHEED) and low-energy electron diffraction (LEED) patterns suggest the monolayer is atomically flat without surface reconstruction. The valence state of Mn⁴⁺ and the atom ratio of ([Te]:[Mn]) further confirm the MnTe₂ compound. Scanning tunneling spectroscopy (STS) shows the hexagonal MnTe₂ monolayer is a semiconductor with a large bandgap of ~2.78 eV. The valence-band maximum (VBM) locates at the Γ point, as illustrated by angle-resolved photoemission spectroscopy (ARPES), below which three hole-type bands with parabolic dispersion can be identified. The successful synthesis of monolayer MnTe₂ film provides a new platform to investigate the 2D magnetism.