Due to Fermi level pinning (FLP), metal-semiconductor contact interfaces result in a Schottky barrier height (SBH), which is usually difficult to tune. This makes it challenging to efficiently inject both electrons and holes using the same metal - an essential requirement for several applications, including light-emitting devices and complementary logic. Interestingly, modulating the SBH in the Schottky-Mott limit of de-pinned van der Waals (vdW) contacts becomes possible. However, accurate extraction of the SBH is essential to exploit such contacts to their full potential. In this work, we propose a simple technique to accurately estimate the SBH at the vdW contact interfaces by circumventing several ambiguities associated with SBH extraction. Using this technique on several vdW contacts, including metallic 2H-TaSe$_2$, semi-metallic graphene, and degenerately doped semiconducting SnSe$_2$, we demonstrate that vdW contacts exhibit a universal de-pinned nature. Superior ambipolar carrier injection properties of vdW contacts are demonstrated (with Au contact as a reference) in two applications, namely, (a) pulsed electroluminescence from monolayer WS$_2$ using few-layer graphene (FLG) contact, and (b) efficient carrier injection to WS$_2$ and WSe$_2$ channels in both nFET and pFET modes using 2H-TaSe$_2$ contact.
Two-dimensional semiconductors are excellent candidates for next-generation electronics and optoelec-tronics thanks to their electrical properties and strong light-matter interaction. To fabricate devices with optimal electrical properties, it is crucial to have both high-quality semiconducting crystals and ideal con-tacts at metal-semiconductor interfaces. Thanks to the mechanical exfoliation of van der Waals crystals, atomically-thin high-quality single-crystals can easily be obtained in a laboratory. However, conventional metal deposition techniques can introduce chemical disorder and metal…
Intertwined bulk photocarrier and interfacial barrier dynamics in van der Waals point-contact Schottky junctions
UNISOKU Co., Ltd.（UNISOKU有限公司）；Faculty of Pure and Applied Sciences, University of Tsukuba（筑波大学理学院）；Department of Fundamental Biosciences (Physics), Shiga University of Medical Science（滋贺医科大学基础生命科学系（物理））；Institute for Molecular Science (IMS), National Institutes of Natural Sciences（国立自然科学研究所分子科学研究所）
Metal-semiconductor interfaces, known as Schottky junctions, have long been hindered by defects and impurities. Such imperfections dominate the electrical characteristics of the junction by pinning the metal Fermi energy. We report measurements on a boron nitride encapsulated graphene-tungsten diselenide (WSe$_2$) Schottky junction which exhibits ideal diode characteristics and a complete lack of Fermi-level pinning. The Schottky barrier height of the device is rigidly tuned by electrostatic gating of the WSe$_2$, enabling experimental verification of the Schottky-Mott limit in a single device…
It is demonstrated that the electric dipole layer due to the overlapping of electron wavefunctions at metal/graphene contact results in negative Fermi-level pinning effect on the region of GaAs surface with low interface-trap density in metal/graphene/n-GaAs(001) junction. The graphene interlayer takes a role of diffusion barrier preventing the atomic intermixing at interface and preserving the low interface-trap density region. The negative Fermi-level pinning effect is supported by the Schottky barrier decreasing as metal work-function increasing. Our work shows that the graphene interlayer …
The Schottky barrier of a metal-semiconductor junction is one of the key quantities affecting the charge transport in a transistor. The Schottky barrier height depends on several factors, such as work function difference, local atomic configuration in the interface, and impurity doping. We show that also the presence of interface states at 2D metal-semiconductor junctions can give rise to a large renormalization of the effective Schottky barrier determined from the temperature dependence of the current. We investigate the charge transport in n- and p-doped monolayer MoTe$_2$ 1T'-1H junctions u…
This paper reports on the modulation of Schottky barrier heights (SBH) on three different orientations of $β$-Ga$_2$O$_3$ by insertion of an ultra-thin SiO$_2$ dielectric interlayer at the metal-semiconductor junction, which can potentially lower the Fermi-level pinning (FLP) effect due to metal-induced gap states (MIGS). Pt and Ni metal-semiconductor (MS) and metal-interlayer-semiconductor (MIS) Schottky barrier diodes were fabricated on bulk n-type doped $β$-Ga$_2$O$_3$ single crystal substrates along the (010), (-201) and (100) orientations and were characterized by room temperature current…
We have studied the finite bias transport properties of a 2H-1T' MoS$_2$ lateral metal-semiconductor (M-S) junction by non-equilibrium Green's functions calculations, aimed at contacting the 2D channel in a field effect transistor. Our results indicate that (a) despite the fundamentally different electrostatics of line and planar dipoles, the Schottky barrier heights respond similarly to changes in doping and applied bias in 2D and 3D M-S junctions, (b) 2H-1T' MoS$_2$ lateral junctions are free from Fermi level pinning, (c) armchair interfaces have superior contacting properties vs.\ zigzag in…
Using first-principles calculations, we study the structural and electronic properties of the bilayer SnS/graphene, bilayer SnS/bilayer graphene (AA-stacked), bilayer SnS/bilayer graphene (AB-stacked) and monolayer SnS/graphene/monolayer SnS van der Waals (vdW) heterostructures. Electronic properties of all components of the vdW heterostructures are well preserved, which reflects the weakness of the vdW interaction. In the cases of bilayer SnS/graphene and bilayer SnS/bilayer graphene (AA-stacked), an Ohmic contact is formed which can be turned first into p-type and then into n-type Schottky c…
We consider the factors that affect the photoactivity of silicon electrodes for the water-splitting reaction using a self-consistent continuum solvation (SCCS) model of the solid-liquid interface. This model allows us to calculate the charge-voltage response, Schottky barriers, and surface stability of different terminations while accounting for the interactions between the charge-pinning centers at the surface and the depletion region of the semiconductor. We predict that the most stable oxidized surface does not have a favorable Schottky barrier, which further explains the low solar-to-hydro…
In 2D-semiconductor-based field-effect transistors and optoelectronic devices, metal-semiconductor junctions are one of the crucial factors determining device performance. The Fermi-level (FL) pinning effect, which commonly caused by interfacial gap states, severely limits the tunability of junction characteristics, including barrier height and contact resistance. A tunneling contact scheme has been suggested to address the FL pinning issue in metal-2D-semiconductor junctions, whereas the experimental realization is still elusive. Here, we show that an oxidized-monolayer-enabled tunneling barr…
Schottky barrier inhomogeneities are expected at the metal/TMDC interface and this can impact device performance. However, it is difficult to account for the distribution of interface inhomogeneity as most techniques average over the spot-area of the analytical tool, or the entire device measured for electrical I-V measurements. Commonly used models to extract Schottky barrier heights (SBH) neglect or fail to account for such inhomogeneities, which can lead to the extraction of incorrect SBH and Richardson constants. Here, we show that a gaussian modified thermionic emission model gives the be…
Two-dimensional (2D) MoSi$_2$N$_4$ monolayer is an emerging class of air-stable 2D semiconductor possessing exceptional electrical and mechanical properties. Despite intensive recent research efforts devoted to uncover the material properties of MoSi$_2$N$_4$, the physics of electrical contacts to MoSi$_2$N$_4$ remains largely unexplored thus far. In this work, we study the van der Waals heterostructures composed of MoSi$_2$N$_4$ contacted by graphene and NbS$_2$ monolayers using first-principle density functional theory calculations. We show that the MoSi$_2$N$_4$/NbS$_2$ contact exhibits an …
van der Waals Bonded Co/h-BN Contacts to Ultrathin Black Phosphorus Devices
由于2D六方氮化硼（h-BN）的化学惰性，很少的原子层h-BN通常用于封装空气敏感的2D晶体，例如黑磷（BP）。然而，h-BN对肖特基势垒高度、掺杂和接触电阻的影响并不为人所知。在这里，我们调查这些影响，通过制造h-BN封装的BP晶体管与钴（Co）接触。与直接Co接触的p型BP器件形成鲜明对比，我们观察到在Co/BP界面插入h-BN后的强n型导电。第一性原理计算表明，这种差异源于Co/h-BN界面处的界面偶极子比Co/BP界面大得多，这降低了Co/h-BN接触的功函数。Co/h-BN接触具有低接触电阻（~ 4.5 k-ohm），并且无肖特基势垒。这使我们能够探测高电子迁移率（4，200 cm 2/Vs），并观察绝缘体-金属转变，即使在双端测量几何结构下。
The Schottky barrier height ($E_{SBH}$) is a crucial factor in determining the transport properties of semiconductor materials as it directly regulates the carrier mobility in opto-electronics devices. In principle, van der Waals (vdW) Janus heterostructures offer an appealing avenue to controlling the ESBH. However, the underlying atomistic mechanisms are far from understood conclusively, which prompts for further research in the topic. To this end, here, we carry out an extensive first principles study of the electronic properties and $E_{SBH}$ of several vdW Janus MXY/Graphene (M=Mo, W; X, …
Semiconducting MoTe2 is one of the few two-dimensional (2D) materials with a moderate band gap, similar to silicon. However, this material remains under-explored for 2D electronics due to ambient instability and predominantly p-type Fermi level pinning at contacts. Here, we demonstrate unipolar n-type MoTe2 transistors with the highest performance to date, including high saturation current (>400 $μA/μm$ at 80 K and >200 $μA/μm$ at 300 K) and relatively low contact resistance (1.2 to 2 $kΩ\cdotμm$ from 80 to 300 K), achieved with Ag contacts and AlOx encapsulation. We also investigate other con…
We present, here, advanced DFT-NEGF techniques that we have implemented in our ATOmistic MOdelling Solver, ATOMOS, to explore transport in novel materials and devices and in particular in van-der-Waals heterojunction transistors. We describe our methodologies using plane-wave DFT, followed by a Wannierization step, and linear combination of atomic orbital DFT, that leads to an orthogonal and non-orthogonal NEGF model, respectively. We then describe in detail our non-orthogonal NEGF implementation including the Sancho-Rubio and electron-phonon scattering within a non-orthogonal framework. We al…
Precision magnetometry is fundamental to the development of novel magnetic materials and devices. Recently, the nitrogen-vacancy (NV) center in diamond has emerged as a promising probe for static magnetism in 2D van der Waals materials, capable of quantitative imaging with nanoscale spatial resolution. However, the dynamic character of magnetism, crucial for understanding the magnetic phase transition and achieving technological applications, has rarely been experimentally accessible in single 2D crystals. Here, we coherently control the NV center's spin precession to achieve ultra-sensitive, …
Like silicon-based semiconductor devices, van der Waals heterostructures will require integration with high-K oxides. This is needed to achieve suitable voltage scaling, improved performance as well as allowing for added functionalities. Unfortunately, commonly used high-k oxide deposition methods are not directly compatible with 2D materials. Here we demonstrate a method to embed a multi-functional few nm thick high-k oxide within van der Waals devices without degrading the properties of the neighbouring 2D materials. This is achieved by in-situ laser oxidation of embedded few layer HfS2 crys…
We demonstrate the detection of cyclotron resonance in graphene by using a photo-induced thermionic emission mechanism at the graphene/MoS2 van der Waals (vdW) Schottky junction. At cyclotron resonance in Landau-quantized graphene, the infrared light is absorbed and an electron-hole pair is generated. When the energy of a photoexcited electron exceeds the band offset energy at the graphene/MoS2 interface, the electron transfer occurs from graphene to the conduction band of MoS2, and the hole remains in graphene. This creates an electron-hole separation at the graphene/MoS2 interface at cyclotr…
Emergence of multiple topological spin textures in an all-magnetic van der Waals heterostructure
Université de Toulouse, CNRS, CEMES（图卢兹大学，法国国家科学研究中心，材料微观分析与化学研究所）；Institute of Theoretical Physics and Astrophysics, University of Kiel（基尔大学理论与天体物理研究所）；Science Institute and Faculty of Physical Sciences, University of Iceland（冰岛大学理学院与物理科学学院）；Kiel Nano, Surface, and Interface Science (KiNSIS), University of Kiel（基尔大学基尔纳米、表面与界面科学研究所）
Cold source field-effect transistor with type-III band-aligned HfS$_2$/WTe$_2$ heterostructure
College of Physics and Electronic Engineering and Center for Computational Sciences, Sichuan Normal University（四川师范大学物理与电子工程学院及计算科学中心）；Centre for the Physics of Materials and Department of Physics, McGill University（麦吉尔大学材料物理中心及物理系）；School of Integrated Circuit, Peking University（北京大学集成电路学院）；Beijing Advanced Innovation Center for Integrated Circuits（北京集成电路先进创新中心）；College of Physics and Optoelectronic Engineering, Shenzhen University（深圳大学物理与光电工程学院）
The formation of an ideal van der Waals (vdW) contacts at metal/transition-metal dichalcogenide (TMDC) interfaces is a critical step for the development of high-performance and energy-efficient electronic and optoelectronic applications based on the two-dimensional (2D) semiconductors. In overcoming the key chal-lenges of the conventional metal deposition process that leads to an uncontrol-lable Schottky barrier height and high contact resistance, notable advances were recently made by transferring atomically flat metal thin films or thermally evapo-rating indium/gold alloy. However, the reali…
Metal contacts to two-dimensional (2D) semiconductors are ubiquitous in modern electronic and optoelectronic devices. Such contacts are, however, often plagued by strong Fermi level pinning (FLP) effect which reduces the tunability of the Schottky barrier height (SBH) and degrades the performance of 2D-semiconductor-based devices. In this work, we show that monolayer MoSi$_2$N$_4$ and WSi$_2$N$_4$ - a recently synthesized 2D material class with exceptional mechanical and electronic properties - exhibit strongly suppressed FLP and wide-range tunable SBH when contacted by metals. An exceptionall…
Atomically thin two-dimensional (2D) transition metal dichalcogenides (TMDs), such as MoS$_2$, are promising candidates for nanoscale photonics because of strong-light matter interactions. However, Fermi level pinning due to metal-induced gap (MIGS) states at the metals-monolayer MoS$_2$ interface limits the application of optoelectronic devices based on conventional metals because of the high contact resistance of the Schottky contacts. On the other hand, a semimetal-TMD-semimetal device can overcome this limitation, where the MIGS are sufficiently suppressed and can result in ohmic contacts.…
