The 2D ferromagnets, such as CrX3 (X=Cl, Br and I), have been attracting extensive attentions since they provide novel platforms to fundamental physics and device applications. Integrating CrX3 with other electrodes and substrates is an essential step to their device realization. Therefore, it is important to understand the interfacial properties between CrX3 and other 2D materials. As an illustrative example, we have investigated the heterostructures between CrX3 and graphene (CrX3/Gr) from firstprinciples. We find unique Schottky contacts type with strongly spin-dependent barriers in CrX3/Gr. This can be understood by synergistic effects between the exchange splitting of semiconductor band of CrX3 and interlayer charge transfer. The spinasymmetry of Schottky barriers may result in different tunneling rates of spin-up and down electrons, and then lead to spin-polarized current, namely spin-filter (SF) effect. Moreover, by introducing X vacancy into CrX3/Gr, an Ohmic contact forms in spin-up direction. It may enhance the transport of spin-up electrons, and improve SF effect. Our systematic study reveals the unique interfacial properties of CrX3/Gr, and provides a theoretical view to the understanding and designing of spintronics device based on magnetic vdW heterostructures.
An analysis is made of the conditions for ohmic contacts realization in the case of Schottky contacts. Based on the classical notions about the mechanisms of current flow, we consider the generalized model of Schottky contact that takes into account the thermionic current of majority charge carriers and recombination current of minority charge carriers in Schottky contacts with a dielectric gap. An analysis of the results given by that model made it possible to obtain ohmicity criteria for Schottky contacts and compare the conditions for low injection level and ohmicity of Schottky contacts in…
Ferroelectric polar displacements have recently been observed in conducting electron-doped BaTiO3. The co-existence of a ferroelectric phase and conductivity opens the door to new functionalities which may provide a unique route for novel device applications. Using first-principles methods and electrostatic modeling we explore the effect that the switchable polarization of electron-doped BaTiO3 (n-BaTiO3) has on the electronic properties of the SrRuO3/n-BaTiO3 (001) interface. Ferroelectric polarization controls the accumulation or depletion of electron charge at the interface, and the associa…
Current voltage and Kelvin Probe Force Microscopy (KPFM) measurements were performed on single ZnO nanowires. Measurements are shown to be strongly correlated with the contact behavior, either ohmic or Schottky. The ZnO nanowires were obtained by metallo-organic chemical vapor deposition (MOCVD) and contacted using electronic-beam lithography. Depending on the contact geometry, good quality ohmic contacts (linear I V behavior) or non-linear (diode like) Schottky contacts were obtained. Current voltage and KPFM measurements on both types of contacted ZnO nanowires were performed in order to inv…
Schottky barrier contact has been fabricated by thermal deposition of Al on (100) Ge (impurity concentration~1010/cm3 at 80K) that shows extrinsic p-type to intrinsic n-type transition near 180K. Both p and n-type Ge exhibits ideal Schottky behaviour with low reverse current and near unity ideality factors obtained from the linear form of temperature dependent current-voltage (I-V) characteristics. The diode current at various temperatures change its direction at non-zero applied bias that reflects a shift in position of charge neutrality level (CNL) from the Fermi level of Ge. With the rise i…
With the use of density functional theory calculations and addition of van der Waals correction, the graphene/HfS$_2$ heterojunction is constructed, and its electronic properties are examined thoroughly. This interface is determined as $n$-type Ohmic and the impacts of different amounts of interlayer distance and strain on the contact are shown using Schottky barrier height and electron injection efficiency. Dipole moment and workfunction of the interface are also altered when subjected to change in these two categories. The transition between Ohmic to Schottky contact is also depicted to be p…
Understanding band alignment and charge transfer at complex oxide interfaces is critical to tailoring and utilizing their diverse functionality. Towards this goal, we design and experimentally validate both Ohmic- and Schottky-like charge transfers at oxide/oxide semiconductor/metal interfaces. We utilize a method for predicting band alignment and charge transfer in ABO3 perovskites, where previously established rules for simple semiconductors fail. The prototypical systems chosen are the rare class of oxide metals, SrBO3 with B=V-Ta, when interfaced with the multifaceted semiconducting oxide,…
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 pr…
Two-dimensional (2D) semiconductors have shown great promise in (opto)electronic applications. However, their developments are limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals due to the strong Fermi level pinning (FLP) effect. Here we show that, this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interaction. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently,…
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, …
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…
A microscopic many-body transport approach for electronic properties of spatially inhomogeneous systems is developed at the fully quantum-mechanical level by means of plane wavelets second quantization representation. It is obtained that current density is determined by the statistically averaged microscopic polarization, dependent on the quantized positions and quantized momenta of charge carriers. Distribution function of electrons includes many-body effects via drift, diffusion and thermionic emission as well as entirely quantum-mechanical tunneling through a Schottky barrier. Dependences o…
The electronic and the structural properties of two dimensional van der Waals metal/semiconductor heterostructures have been investigated through first-principles calculations. We have considered the recently synthesized borophene [Science {\bf 350}, 1513 (2015)], and the planar boron sheets (S1 and S2) [Nature Chemistry {\bf 8}, 563 (2016)] as the 2D metal layer, and the transition metal dichalcogenides (TMDCs) \mose, and \wse\ as the semiconductor monolayer. We find that the energetic stability of those 2D metal/semiconductor heterojunctions is mostly ruled by the vdW interactions; however, …
Novel ohmic contacts to n-ZnSe are demonstrated using single crystal Al films deposited on epitaxially grown ZnSe (100) by molecular beam epitaxy (MBE). Electron Backscatter Diffraction (EBSD) confirmed the single crystalline structure of the Al films. The (110)-oriented Al layer was rotated rotated 45$^\circ$ relative to substrate to match the ZnSe (100) lattice constant. The as-grown Al-ZnSe contact exhibited nearly ideal ohmic characteristics over a large doping range of n-ZnSe without any additional treatment. The contact resistances are in a range of 10$^{-3}$ $Ω$-cm$^{2}$ for even lightl…
Formation of low-resistance metal contacts is the biggest challenge that masks the intrinsic exceptional electronic properties of 2D WSe2 devices. We present the first comparative study of the interfacial properties between ML/BL WSe2 and Sc, Al, Ag, Au, Pd, and Pt contacts by using ab initio energy band calculations with inclusion of the spin-orbital coupling (SOC) effects and quantum transport simulations. The interlayer coupling tends to reduce both the electron and hole Schottky barrier heights (SBHs) and alters the polarity for WSe2-Au contact, while the SOC chiefly reduces the hole SBH. …
Two-dimensional MoS2 has emerged as promising material for nanoelectronics and spintronics due to its exotic properties. However, high contact resistance at metal semiconductor MoS2 interface still remains an open issue. Here, we report electronic properties of field effect transistor devices using monolayer MoS2 channels and permalloy (Py) as ferromagnetic (FM) metal contacts. Monolayer MoS2 channels were directly grown on SiO2/Si substrate via chemical vapor deposition technique. The increase in current with back gate voltage shows the tunability of FET characteristics. The Schottky barrier …
The observed performances of carbon nanotube field effect transistors are examined using first-principles quantum transport calculations. We focus on the nature and role of the electrical contact of Au and Pd electrodes to open-ended semiconducting nanotubes, allowing the chemical contact at the surface to fully develop through large-scale relaxation of the contacting atomic configuration. We present the first direct numerical evidence of Pd contacts exhibiting perfect transparency for hole injection as opposed to that of Au contacts. Their respective Schottky barrier heights, on the other han…
Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial properties of graphdiyne contacting with a series of metals (Al, Ag, Cu, Au, Ir, Pt, Ni, and Pd). Graphdiyne is in an n-type Ohmic or quasi-Ohmic contact with Al, Ag, and Cu, while it is in a Schottky contact with Au (at source/drain interface), Pd, Pt, Ni, and Ir (at source/drain-channel interface), with high Schottky barrier heights of 0.39, 0.21 (n-type), 0.…
MoS2 is a layered two-dimensional material with strong spin-orbit coupling and long spin lifetime, which is promising for electronic and spintronic applications. However, because of its large band gap and small electron affinity, a considerable Schottky barrier exists between MoS2 and contact metal, hindering the further study of spin transport and spin injection in MoS2. Although substantial progress has been made in improving device performance, the existence of metal-semiconductor Schottky barrier has not yet been fully understood. Here, we investigate permalloy (Py) contacts to both multil…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital hybridization compared to conventional top contacts. However, a quantitative understanding of the electron transport properties in the edge contact is still lacking. In this work, we present full-band atomistic quantum transport simulations of the graphene/MoS$_2$ edge contact. By using a Wannier function basis to accurately describe the electronic bands, tog…
This work reports on the morphological and electrical properties of Ni-based back-side Ohmic contacts formed by laser annealing process for SiC power diodes. Nickel films, 100 nm thick, have been sputtered on the back-side of heavily doped 110 um 4H-SiC thinned substrates after mechanical grinding. Then, to achieve Ohmic behavior, the metal films have been irradiated with an UV excimer laser with a wavelength of 310 nm, an energy density of 4.7 J/cm2 and pulse duration of 160 ns. The morphological and structural properties of the samples were analyzed by means of different techniques. Nanoscal…
A finite Schottky barrier and large contact resistance between monolayer MoS2 and electrodes are the major bottlenecks in developing high-performance field-effect transistors (FETs) that hinder the study of intrinsic quantum behaviors such as valley-spin transport at low temperature. A gate-tunable graphene electrode platform has been developed to improve the performance of MoS2 FETs. However, intrinsic misalignment between the work function of pristine graphene and the conduction band of MoS2 results in a large threshold voltage for the FETs, because of which Ohmic contact behaviors are obser…
A fundamental understanding of the intrinsic optoelectronic properties of atomically thin transition metal dichalcogenides (TMDs) is crucial for its integration into high performance semiconductor devices. Here, we investigate the transport properties of chemical vapor deposition (CVD) grown monolayer molybdenum disulfide (MoS2) under photo-excitation using correlated scanning photocurrent microscopy and photoluminescence imaging. We examined the effect of local phase transformation underneath the metal electrodes on the generation of photocurrent across the channel length with diffraction-lim…
Strain and spin orbit coupling effects on electronic and optical properties of 2D CX/graphene (X = S, Se, Te) vdW heterostructure for solar energy harvesting
Owing to its outstanding electronic properties, black phosphorus (BP) is considered as a promising material for next-generation optoelectronic devices. In this work, devices based on BP/MXene (Zrn+1CnT2, T = O, F, OH, n = 1, 2) van der Waals (vdW) heterostructures are designed via first-principles calculations. Zrn+1CnT2 compositions with appropriate work functions lead to the formation of Ohmic contact with BP in the vertical direction. Low Schottky barriers are found along the lateral direction in BP/Zr2CF2, BP/Zr2CO2H2, BP/Zr3C2F2, and BP/Zr3C2O2H2 bilayers, and BP/Zr3C2O2 even exhibits Ohm…
We report the fabrication of both n-type and p-type WSe2 field effect transistors with hexagonal boron nitride passivated channels and ionic-liquid (IL)-gated graphene contacts. Our transport measurements reveal intrinsic channel properties including a metal-insulator transition at a characteristic conductivity close to the quantum conductance e2/h, a high ON/OFF ratio of >107 at 170 K, and large electron and hole mobility of ~200 cm2V-1s-1 at 160 K. Decreasing the temperature to 77 K increases mobility of electrons to ~330 cm2V-1s-1 and that of holes to ~270 cm2V-1s-1. We attribute our abilit…
On the importance of Ni-Au-Ga interdiffusion in the formation of a Ni-Au / p-GaN ohmic contact
Centre de Nanosciences et de Nanotechnologies, C2N, UMR 9001, CNRS, Université Paris-Saclay（纳米科学和纳米技术研究中心）；CRHEA, UMR7073, CNRS, Université Côte d’Azur（高电阻率电子学中心）；Institut d’Electronique, de Microélectronique et de Nanotechnologie, IEMN, UMR 8520, CNRS, Université de Lille（电子、微电子和纳米技术研究所）；Georgia Tech CNRS, IRL 2958, GT-Europe（佐治亚理工学院-法国国家科学研究中心联合研究）
Metal-semiconductor contacts play a key role in electronics. Here we show that for quasi-one dimensional (Q1D) structures such as nanotubes and nanowires, side contact with the metal only leads to weak band realignment, in contrast with bulk metal-semiconductor contacts. Schottky barriers are much reduced compared with the bulk limit, and should facilitate the formation of good contacts. However, the conventional strategy of heavily doping the semiconductor to obtain Ohmic contacts breaks down as the nanowire diameter is reduced. The issue of Fermi level pinning is also discussed, and it is de…
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 …
Photoconductivity of single-crystalline selenium nanotubes (SCSNT) under a range of illumination intensities of a 633nm laser is carried out with a novel two terminal device arrangement at room temperature. It's found that SCSNT forms Schottky barriers with the W and Au contacts, and the barrier height is a function of the light intensities. In low illumination regime below 1.46x10E-4 muWmum-2, the Au-Se-W hybrid structure exhibits sharp switch on/off behavior, and the turn-on voltages decrease with increasing illuminating intensities. In the high illumination regime above 7x10E-4 muWmum-2, th…
Topological insulators are of interest for many applications in electronics and optoelectronics, but harnessing their unique properties requires detailed understanding and control of charge injection at electrical contacts. Here we present large-scale ab initio calculations of the electronic properties of Au, Ni, Pt, Pd, and graphene contacts to Bi2Se3. We show that regardless of the metal, the Fermi level is located in the conduction band, leading to n-type Ohmic contact to the first quintuplet. Furthermore, we find strong charge transfer and band-bending in the first few quintuplets, with no…
High contact resistance is one of the primary concerns for electronic device applications of two-dimensional (2D) layered semiconductors. Here, we explore the enhanced carrier transport through metal-semiconductor interfaces in WS2 field effect transistors (FETs) by introducing a typical transition metal, Cu, with two different doping strategies: (i) a "generalized" Cu doping by using randomly distributed Cu atoms along the channel and (ii) a "localized" Cu doping by adapting an ultrathin Cu layer at the metal-semiconductor interface. Compared to the pristine WS2 FETs, both the generalized Cu …
Half-Heusler(HH) alloys have shown promising thermoelectric properties in the medium and high temperature range. To harness these material properties for thermoelectric applications, it is important to realize electrical contacts with low electrical contact resistivity. However, little is known about the detailed structural and electronic properties of such contacts, and the expected values of contact resistivity. Here, we employ atomistic ab initio calculations to study electrical contacts in a subclass of HH alloys consisting of the compounds HfCoSb, HfZrCoSb, and HfZrNiSn. By using Ag as a …
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.…
Contact resistance and interfacial engineering: Advances in high-performance 2D-TMD based devices
Shanghai University（上海大学）；Monash University（蒙纳士大学）；RMIT University（皇家墨尔本理工大学）；National University of Singapore（新加坡国立大学）；Queensland University of Technology（昆士兰科技大学）
Although semiconductor to metal phase transformation of MoTe$_{2}$ by high-density laser irradiation of more than 0.3 MW/cm$^{2}$ has been reported, we reveal that the laser-induced-metal (LIM) phase is not the 1T' structure derived by a polymorphic-structural phase transition but consists instead of semi-metallic Te induced by photo-thermal decomposition of MoTe$_{2}$. The technique is used to fabricate a field effect transistor with a Pd/2H-MoTe$_{2}$/LIM structure having an asymmetric metallic contact, and its contact properties are studied via scanning gate microscopy. We confirm that a Sc…
Identifying Contact Barrier Types in Few-Layer MoS2 Devices Using Correlative IV, LBIC, and Bias-Dependent KPFM
Institute of Physics, University of Münster（明斯特大学物理研究所）；Center for Soft Nanoscience (SoN), University of Münster（明斯特大学软纳米科学中心）；MESA+ Institute for Nanotechnology, University of Twente（特温特大学MESA+纳米技术研究所）
研究通过结合 IV 表征、LBIC 映射和偏置相关 KPFM 的综合框架，解析少层 MoS2 基器件接触特性，可识别势垒类型及不对称性，热退火可降阻，此方法能用于其他二维半导体 - 金属系统。
