Theoretical Study on Zigzag Boron Nitride Nanowires.

In this work, two kinds of BN-nanowires (BNnws): a-BNnw and d-BNnw, respectively composed of azo (N-N) and diboron (B-B) bonds, are proposed with the aid of the first-principles simulations. Their structural stabilities are carefully verified from the energetics, lattice dynamics, and thermodynamic perspectives. Similar to the other common boron nitride polymorph, the a-BNnw and d-BNnw are semiconductors with relatively wide band gaps of 3.256 and 4.631 eV at the HSE06 level, respectively. The corresponding projected DOS patterns point out that their band edges are composed of different atomic species, which can help with the separation of their excitons. The band gaps can be manipulated monotonically by axial strains within the elastic ranges. The major charge carriers are electron holes. Significantly, a-BNnw possesses very high carrier mobilities around 0.44×104  cm2 V-1 s-1 .

Two novel semiconducting B2 CO monolayers with high carrier mobilities.

The design of new two-dimensional (2D) materials with moderate band gaps and high carrier mobility is an important aspiration for materials innovation. Recent studies have shown that boron and oxygen atoms can be integrated into the graphene lattice to form a stable B-C-O monolayer structure. To search for the most energetically stable configuration for 2D B-C-O, here, we theoretically propose two new 2D B-C-O crystal structures with a stoichiometric ratio of 2:1:1, namely monolayer (1 L) C3v - and C2v -B2 CO. Two configurations have 0.09 and 0.03 eV/unit cell lower energies than the reported 1 L Cs -B2 CO configuration (Nanoscale 2016, 8, 8910). This result is further confirmed by particle swarm optimization (PSO) calculations. According to the chemical bonding analysis, 1 L C3v -B2 CO with a quasi-planar configuration has the lowest energy, which is consisted of three strong B'-O σ-bonds, three B″-C σ-bonds, and one B'-C σ-bond. As a result, 2D B2 CO has an ultra-high mechanical strength of ~366 J m-2 , comparable to graphene ~352 J m-2 . In addition, 1 L C3v -B2 CO is a semiconductor with an HSE06 bandgap of 2.57 eV, and it has a high electron mobility of up to ~150 cm2  v-1  s-1 . The high kinetic and thermodynamic stabilities of both 1 L C3v - and C2v -B2 CO were confirmed according to phonon dispersion and molecular dynamic simulation. Comparable to that of crystalline silicon, 1 L C3v -B2 CO also shows a high light absorption intensity in the 400-550 nm region. Therefore, 2D C3v -B2 CO will have promising applications in semiconductor devices and photodetectors.

Symmetry-Guaranteed High Carrier Mobility in Quasi-2D Thermoelectric Semiconductors.

Quasi-2D semiconductors have garnered immense research interest for next-generation electronics and thermoelectrics due to their unique structural, mechanical, and transport properties. However, most quasi-2D semiconductors experimentally synthesized so far have relatively low carrier mobility, preventing the achievement of exceptional power output. To break through this obstacle, a route is proposed based on the crystal symmetry arguments to facilitate the charge transport of quasi-2D semiconductors, in which the horizontal mirror symmetry is found to vanish the electron-phonon coupling strength mediated by phonons with purely out-of-plane vibrational vectors. This is demonstrated in ZrBeSi-type quasi-2D systems, where the representative sample Ba1.01 AgSb shows a high room-temperature hole mobility of 344 cm2 V-1 S-1 , a record value among quasi-2D polycrystalline thermoelectrics. Accompanied by intrinsically low thermal conductivity, an excellent p-type zT of ≈1.3 is reached at 1012 K, which is the highest value in ZrBeSi-type compounds. This work uncovers the relation between electron-phonon coupling and crystal symmetry in quasi-2D systems, which broadens the horizon to develop high mobility semiconductors for electronic and energy conversion applications.

Flexible Large-Area Graphene Films of 50-600 nm Thickness with High Carrier Mobility.

Bulk graphene nanofilms feature fast electronic and phonon transport in combination with strong light-matter interaction and thus have great potential for versatile applications, spanning from photonic, electronic, and optoelectronic devices to charge-stripping and electromagnetic shielding, etc. However, large-area flexible close-stacked graphene nanofilms with a wide thickness range have yet to be reported. Here, we report a polyacrylonitrile-assisted 'substrate replacement' strategy to fabricate large-area free-standing graphene oxide/polyacrylonitrile nanofilms (lateral size ~ 20 cm). Linear polyacrylonitrile chains-derived nanochannels promote the escape of gases and enable macro-assembled graphene nanofilms (nMAGs) of 50-600 nm thickness following heat treatment at 3,000 °C. The uniform nMAGs exhibit 802-1,540 cm2 V-1 s-1 carrier mobility, 4.3-4.7 ps carrier lifetime, and > 1,581 W m-1 K-1 thermal conductivity (nMAG-assembled 10 µm-thick films, mMAGs). nMAGs are highly flexible and show no structure damage even after 1.0 × 105 cycles of folding-unfolding. Furthermore, nMAGs broaden the detection region of graphene/silicon heterojunction from near-infrared to mid-infrared and demonstrate higher absolute electromagnetic interference (EMI) shielding effectiveness than state-of-the-art EMI materials of the same thickness. These results are expected to lead to the broad applications of such bulk nanofilms, especially as micro/nanoelectronic and optoelectronic platforms.

Low-Temperature-Processed High-Performance Pentacene OTFTs with Optimal Nd-Ti Oxynitride Mixture as Gate Dielectric.

When processed at a low temperature of 200 °C, organic thin-film transistors (OTFTs) with pentacene channel adopting high-k Neodymium-Titanium oxynitride mixtures (NdTiON) with various Ti contents as gate dielectrics are fabricated. The Ti content in the NdTiON is varied by co-sputtering a Ti target at 0 W, 10 W, 20 W and 30 W, respectively, while fixing the sputtering power of an Nd target at 45 W. High-performance OTFT is obtained for the 20 W-sputtered Ti, including a small threshold voltage of -0.71 V and high carrier mobility of 1.70 cm2/V·s. The mobility improvement for the optimal Ti content can be attributed to smoother dielectric surface and resultant larger overlying pentacene grains as reflected by Atomic Force Microscopy measurements. Moreover, this sample with the optimal Ti content shows much higher mobility than its counterpart processed at a higher temperature of 400 °C (0.8 cm2/V·s) because it has a thinner gate-dielectric/gate-electrode interlayer for stronger screening on the remote phonon scattering by the gate electrode. In addition, a high dielectric constant of around 10 is obtained for the NdTiON gate dielectric that contributes to a threshold voltage smaller than 1 V for the pentacene OTFT, implying the high potential of the Nd-Ti oxynitride in future high-performance organic devices.

Single crystal growth and physical properties of layered compound SrCdBi2.

We have grown the high quality single crystals of SrCdBi2successfully and investigated the physical properties systematically through measurements of magnetoresistance, Hall effect, magnetic susceptibility, and specific heat measurements. The compound is a nonmagnetic 112-type pnictide with a Bi square net layer, which is potential for hosting Dirac fermions. We found that it exhibited metallic behavior with an anomaly appearing at around 210 K. Magnetoresistance study reveal that the electronic structure of SrCdBi2is quasi-two-dimensional. At low temperatures, we observed magnetic field induced metal-to-insulator-like transition and resistivity plateau, nonsaturating quasilinear magnetoresistance, and high carrier mobility in magnetotransport measurements, which indicate the possible existence of nearly massless Dirac fermions in SrCdBi2. The anomaly at around 210 K can be observed in resistivity, Hall effect, and magnetic susceptibility, but can't be detected in heat capacity. This implies the anomaly might be caused by domain formation or disorder. We found that the nonsaturating linear magnetoresistance in SrCdBi2is likely caused by both of the quantum linear dispersion and the classical disorder. Our findings suggest that SrCdBi2is a natural experimental platform for realizing the topological properties of nonmagnetic 112-type pnictides.

High Carrier Mobility in a Layered Antiferromagnet Integrated with Silicon.

Coupling various functional properties in one material is always a challenge, more so if the material should be nanostructured for practical applications. Magnetism and high carrier mobility are key components for spintronic applications but rather difficult to bundle together. Here, we establish EuAl2Si2 as a layered antiferromagnet supporting high carrier mobility. Its topotactic synthesis via a sacrificial two-dimensional template results in epitaxial nanoscale films on silicon. Their outstanding structural quality and atomically sharp interfaces are demonstrated by diffraction and microscopy techniques. EuAl2Si2 films exhibit extreme magnetoresistance and a carrier mobility of above 10,000 cm2 V-1 s-1. The marriage of these properties and magnetism makes EuAl2Si2 a promising spintronic material. Importantly, the seamless integration of EuAl2Si2 with silicon technology is particularly appealing for applications.

Germanether: a two-dimensional auxetic semiconductor with tunable direct-band-gap and high electron mobility.

Pristine germanene is a zero-gap semi-metal, which may hinder its practical application in semiconducting devices. Here, on the basis of the structural characteristics of digermyl ether, we theoretically design a two-dimensional crystal, namely germanether. Germanether exhibits excellent dynamical and thermal stability. It possesses an indirect band gap of 1.37 eV and a high electron mobility of 2.32 × 103 cm2 V-1 s-1. The uniaxial strain and layer stacking order can trigger an indirect-to-direct band gap transition. More interestingly, germanether has remarkable in-plane negative Poisson's ratios with the largest one (∼-0.2) five times of borophenes and three times of penta-graphene. The negative Poisson's ratio arises from the interplay of Ge-O tetrahedron symmetry and Ge-4d orbitals involvement, which is different from previously reported auxetic materials. All these findings render germanether is a competitive material for the future application in nanomechanics and nanoelectronics.

High-Performance InSe Transistors with Ohmic Contact Enabled by Nonrectifying Barrier-Type Indium Electrodes.

The electrical contact to two-dimensional (2D) semiconductor materials is decisive to the electronic performance of 2D semiconductor field-effect devices (FEDs). The presence of a Schottky barrier often leads to a large contact resistance, which seriously limits the channel conductance and carrier mobility measured in a two-terminal geometry. In contrast, Ohmic contact is desirable and can be achieved by the presence of a nonrectifying or tunneling barrier. Here, we demonstrate that a nonrectifying barrier can be realized by contacting indium (In), a low work function metal, with layered InSe because of a favorable band alignment at the In-InSe interface. The nonrectifying barrier is manifested by Ohmic contact behavior at T = 2 K and a low barrier height, ΦB = 50 meV. This Ohmic contact enables demonstration of an on-current as large as 410 µA/µm, which is among the highest values achieved in FEDs based on layered semiconductors. A high electron mobility of 3700 and 1000 cm2/V·s is achieved with the two-terminal In-InSe FEDs at T = 2 K and room temperature, respectively, which can be attributed to enhanced quality of both conduction channel and the contacts. The improvement in the contact quality is further proven by an X-ray photoelectron spectroscopy study, which suggests that a reduction effect occurs at the In-InSe interface. The demonstration of high-performance In-InSe FEDs indicates a viable interface engineering method for next-generation, 2D semiconductor-based electronics.

Zigzag-Elongated Fused π-Electronic Core: A Molecular Design Strategy to Maximize Charge-Carrier Mobility.

Printed and flexible electronics requires solution-processable organic semiconductors with a carrier mobility (µ) of ≈10 cm2 V-1 s-1 as well as high chemical and thermal durability. In this study, chryseno[2,1-b:8,7-b']dithiophene (ChDT) and its derivatives, which have a zigzag-elongated fused π-electronic core (π-core) and a peculiar highest occupied molecular orbital (HOMO) configuration, are reported as materials with conceptually new semiconducting π-cores. ChDT and its derivatives are prepared by a versatile synthetic procedure. A comprehensive investigation reveals that the ChDT π-core exhibits increasing structural stability in the bulk crystal phase, and that it is unaffected by a variation of the transfer integral, induced by the perpetual molecular motion of organic materials owing to the combination of its molecular shape and its particular HOMO configuration. Notably, ChDT derivatives exhibit excellent chemical and thermal stability, high charge-carrier mobility under ambient conditions (µ ≤ 10 cm2 V-1 s-1), and a crystal phase that is highly stable, even at temperatures above 250 °C.

KAgSe: A New Two-Dimensional Efficient Photovoltaic Material with Layer-Independent Behaviors.

Recent advances in the development of two-dimensional (2D) materials have stimulated people's interest and enthusiasm to discover new kinds of 2D functional materials. In this paper, we propose a novel 2D layered semiconductor KAgSe using the first-principles calculation method, which displays excellent photovoltaic properties with proper direct band gap and significant carrier mobility. By evaluating the cohesive energy, vibrational phonon spectrum, and temporal evolution of the total energy at a high temperature of 500 K, the KAgSe monolayer is proved to be stable. Finite cleavage energy comparable to that of black phosphorus implies the feasibility of mechanical exfoliation of a KAgSe monolayer from the bulk. Layered KAgSe shows a ∼1.5 eV direct band gap, which is roughly independent of the number of layers. Remarkable optical absorption coefficients in the visible light region and significant carrier mobilities reveal a favorable application prospect of layered KAgSe in photovoltaic devices. Especially, the layer-independent optical absorption provides enormous convenience and less difficulty in experimental fabrication of photoelectronic devices which are based on finite layer KAgSe. To further explore the photovoltaic behaviors, the polarization angle-related photocurrent is evaluated for the KAgSe monolayer-based nanodevice by irradiating a beam of linearly polarized light to the scattering region. Moreover, large photon responsivity and external quantum efficiency are also obtained for the KAgSe monolayer.

Few-layer Tellurium: one-dimensional-like layered elementary semiconductor with striking physical properties.

Few-layer Tellurium, an elementary semiconductor, succeeds most of striking physical properties that black phosphorus (BP) offers and could be feasibly synthesized by simple solution-based methods. It is comprised of non-covalently bound parallel Te chains, among which covalent-like feature appears. This feature is, we believe, another demonstration of the previously found covalent-like quasi-bonding (CLQB) where wavefunction hybridization does occur. The strength of this inter-chain CLQB is comparable with that of intra-chain covalent bonding, leading to closed stability of several Te allotropes. It also introduces a tunable bandgap varying from nearly direct 0.31 eV (bulk) to indirect 1.17 eV (2L) and four (two) complex, highly anisotropic and layer-dependent hole (electron) pockets in the first Brillouin zone. It also exhibits an extraordinarily high hole mobility (∼105 cm2/Vs) and strong optical absorption along the non-covalently bound direction, nearly isotropic and layer-dependent optical properties, large ideal strength over 20%, better environmental stability than BP and unusual crossover of force constants for interlayer shear and breathing modes. All these results manifest that the few-layer Te is an extraordinary-high-mobility, high optical absorption, intrinsic-anisotropy, low-cost-fabrication, tunable bandgap, better environmental stability and nearly direct bandgap semiconductor. This "one-dimension-like" few-layer Te, together with other geometrically similar layered materials, may promote the emergence of a new family of layered materials.

Ultrahigh-mobility graphene devices from chemical vapor deposition on reusable copper.

Graphene research has prospered impressively in the past few years, and promising applications such as high-frequency transistors, magnetic field sensors, and flexible optoelectronics are just waiting for a scalable and cost-efficient fabrication technology to produce high-mobility graphene. Although significant progress has been made in chemical vapor deposition (CVD) and epitaxial growth of graphene, the carrier mobility obtained with these techniques is still significantly lower than what is achieved using exfoliated graphene. We show that the quality of CVD-grown graphene depends critically on the used transfer process, and we report on an advanced transfer technique that allows both reusing the copper substrate of the CVD growth and making devices with mobilities as high as 350,000 cm(2) V(-1) s(-1), thus rivaling exfoliated graphene.

High performance of low band gap polymer-based ambipolar transistor using single-layer graphene electrodes.

Bottom-contact bottom-gate organic field-effect transistors (OFETs) are fabricated using a low band gap pDTTDPP-DT polymer as a channel material and single-layer graphene (SLG) or Au source/drain electrodes. The SLG-based ambipolar OFETs significantly outperform the Au-based ambipolar OFETs, and thermal annealing effectively improves the carrier mobilities of the pDTTDPP-DT films. The difference is attributed to the following facts: (i) the thermally annealed pDTTDPP-DT chains on the SLG assume more crystalline features with an edge-on orientation as compared to the polymer chains on the Au, (ii) the morphological features of the thermally annealed pDTTDPP-DT films on the SLG electrodes are closer to the features of those on the gate dielectric layer, and (iii) the SLG electrode provides a flatter, more hydrophobic surface that is favorable for the polymer crystallization than the Au. In addition, the preferred carrier transport in each electrode-based OFET is associated with the HOMO/LUMO alignment relative to the Fermi level of the employed electrode. All of these experimental results consistently explain why the carrier mobilities of the SLG-based OFET are more than 10 times higher than those of the Au-based OTFT. This work demonstrates the strong dependence of ambipolar carrier transport on the source/drain electrode and annealing temperature.

Theoretical Prediction of Carrier Mobility in Few-Layer BC2N.

An ideal semiconducting material should simultaneously hold a considerable direct band gap and a high carrier mobility. A 2D planar compound consisting of zigzag chains of C-C and B-N atoms, denoted as BC2N, would be a good candidate. It has a direct band gap of 2 eV, which can be further tuned by changing the layer number. At the same time, our first-principles calculations show that few-layer BC2N possesses a high carrier mobility. The carrier mobility of around one million sqaure centimeters per volt-second is obtained at its three-layer. As our study demonstrated, few-layer BC2N has potential applications in nanoelectronics and optoelectronics.