Two-dimensional crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we present a detailed theoretical investigation of the atomic and electronic structure of few-layer black phosphorus (BP) to predict its electrical and optical properties. This system has a direct bandgap, tunable from 1.51 eV for a monolayer to 0.59 eV for a five-layer sample. We predict that the mobilities are hole-dominated, rather high and highly anisotropic. The monolayer is exceptional in having an extremely high hole mobility (of order 10,000 cm(2) V(-1) s(-1)) and anomalous elastic properties which reverse the anisotropy. Light absorption spectra indicate linear dichroism between perpendicular in-plane directions, which allows optical determination of the crystalline orientation and optical activation of the anisotropic transport properties. These results make few-layer BP a promising candidate for future electronics.

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High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

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Electronic Transport In Mesoscopic Systems

This is the first targeted review of the synthesis – microstructure – electrochemical performance relations of MoS2 – based anodes and cathodes for secondary lithium ion batteries (LIBs). Molybdenum disulfide is a highly promising material for LIBs that compensates for its intermediate insertion voltage (∼2 V vs. Li/Li+) with a high reversible capacity (up to 1290 mA h g−1) and an excellent rate capability (e.g. 554 mA h g−1 after 20 cycles at 50 C). Several themes emerge when surveying the scientific literature on the subject: first, we argue that there is excellent data to show that truly nanoscale structures, which often contain a nanodispersed carbon phase, consistently possess superior charge storage capacity and cycling performance. We provide several hypotheses regarding why the measured capacities in such architectures are well above the theoretical predictions of the known MoS2 intercalation and conversion reactions. Second, we highlight the growing microstructural and electrochemical evidence that the layered MoS2 structure does not survive past the initial lithiation cycle, and that subsequently the electrochemically active material is actually elemental sulfur. Third, we show that certain synthesis techniques are consistently demonstrated to be the most promising for battery applications, and describe these in detail. Fourth, we present our selection of synthesis methods that we believe to have a high potential for creating improved MoS2 LIB electrodes, but are yet to be tried.

Lithium ion battery applications of molybdenum disulfide (MoS2) nanocomposites

Materials research has driven the development of modern nano-electronic devices. In particular, research in magnetic thin films has revolutionized the development of spintronic devices1,2 because identifying new magnetic materials is key to better device performance and design. Van der Waals crystals retain their chemical stability and structural integrity down to the monolayer and, being atomically thin, are readily tuned by various kinds of gate modulation3,4. Recent experiments have demonstrated that it is possible to obtain two-dimensional ferromagnetic order in insulating Cr2Ge2Te6 (ref. 5) and CrI3 (ref. 6) at low temperatures. Here we develop a device fabrication technique and isolate monolayers from the layered metallic magnet Fe3GeTe2 to study magnetotransport. We find that the itinerant ferromagnetism persists in Fe3GeTe2 down to the monolayer with an out-of-plane magnetocrystalline anisotropy. The ferromagnetic transition temperature, Tc, is suppressed relative to the bulk Tc of 205 kelvin in pristine Fe3GeTe2 thin flakes. An ionic gate, however, raises Tc to room temperature, much higher than the bulk Tc. The gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2 opens up opportunities for potential voltage-controlled magnetoelectronics7-11 based on atomically thin van der Waals crystals.

Gate-tunable Room-temperature Ferromagnetism in Two-dimensional Fe 3 GeTe 2

Flat carbon (sp(2) and sp) networks endow the graphdiyne and graphyne families with high degrees of π-conjunction, uniformly distributed pores, and tunable electronic properties; therefore, these materials are attracting much attention from structural, theoretical, and synthetic scientists wishing to take advantage of their promising electronic, optical, and mechanical properties. In this Review, we summarize a state-of-the-art research into graphdiynes and graphynes, with a focus on the latest theoretical and experimental results. In addition to the many theoretical predictions of the potential properties of graphdiynes and graphynes, we also discuss experimental attempts to synthesize and apply graphdiynes in the areas of electronics, photovoltaics, and catalysis.

Graphdiyne and graphyne: from theoretical predictions to practical construction

Using density functional theory coupled with Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the charge mobility for a new carbon allotrope, the graphdiyne for both the sheet and nanoribbons. It is shown that the graphdiyne sheet is a semiconductor with a band gap of 0.46 eV. The calculated in-plane intrinsic electron mobility can reach the order of 10(5) cm(2)/(V s) at room temperature, while the hole mobility is about an order of magnitude lower.

Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions

We summarize our recent progresses in developing first-principles methods for predicting the intrinsic charge mobility in carbon and organic nanomaterials, within the framework of Boltzmann transport theory and relaxation time approximation. The electron-phonon couplings are described by Bardeen and Shockley's deformation potential theory, namely delocalized electrons scattered by longitudinal acoustic phonons as modeled by uniform lattice dilation. We have applied such methodology to calculating the charge carrier mobilities of graphene and graphdiyne, both sheets and nanoribbons, as well as closely packed organic crystals. The intrinsic charge carrier mobilities for graphene sheet and naphthalene are calculated to be 3 × 10(5) and ∼60 cm(2) V(-1) s(-1) respectively at room temperature, in reasonable agreement with previous studies. We also present some new theoretical results for the recently discovered organic electronic materials, diacene-fused thienothiophenes, for which the charge carrier mobilities are predicted to be around 100 cm(2) V(-1) s(-1).

First-principles prediction of charge mobility in carbon and organic nanomaterials

First-principles density functional theory coupled with deformation potential calculations indicate a strong width-dependent carrier mobility: for an armchair graphene ribbon whose width (i.e., number of carbons along the edge) is N = 3k, the room-temperature electron mobility is calculated to be approximately 10(6) cm(2) V(-1) s(-1) and the hole mobility approximately 10(4) cm(2) V(-1) s(-1), while for N = 3k + 1 or 3k + 2, the hole mobility is calculated to be 4-8 x 10(5) cm(2) V(-1) s(-1) and the electron mobility approximately 10(4) cm(2) V(-1) s(-1). Such alternating behavior is absent in zigzag-type graphene.

Theoretical predictions of size-dependent carrier mobility and polarity in graphene

Aqueous zinc-ion batteries are largely restricted by the unsatisfactory performance of zinc (Zn) anodes, including their poor stability and irreversibility. In particular, the mechanism behind the electrochemical contrast caused by the surface crystal plane, which is a decisive factor of the electrochemical characteristics of the hostless Zn anode, is still relatively indistinct. Hence, new insight into a novel anode with a surface-preferred (002) crystal plane is provided. The interfacial reaction and morphology evolution are revealed by theoretical analysis and post-mortem/operando experimental techniques, indicating that Zn anodes with more exposed (002) basal planes exhibit free dendrites, no by-products, and weak hydrogen evolution, in sharp contrast to the (100) plane. These features benefit the Zn (002) anode by enabling a long cyclic life of more than 500 h and a high average coulombic efficiency of 97.71% for symmetric batteries, along with delivering long cycling stability and reversibility with life spans of over 2000 cycles for full batteries. This work provides new insights into the design of high-performance Zn anodes for large-scale energy storage and can potentially be applied to other metal anodes suffering from instability and irreversibility.

Surface-Preferred Crystal Plane for a Stable and Reversible Zinc Anode

By applying nonequilibrium Green’s functions in combination with the density-functional theory, we investigate the electronic transport properties of molecular junctions constructed by the mirror symmetrical straight carbon-nanotube heterojunctions. The results show that the length and size of heterojunction play an important role in the electronic transport properties of these systems. The negative differential resistance behavior can be observed in such devices with certain length and size of heterojunction. A mechanism is suggested for the negative differential resistance behavior.

Mengqiu Long

Papers

Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions

First-principles prediction of charge mobility in carbon and organic nanomaterials

Theoretical predictions of size-dependent carrier mobility and polarity in graphene

Surface-Preferred Crystal Plane for a Stable and Reversible Zinc Anode

Effect of length and size of heterojunction on the transport properties of carbon-nanotube devices