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1.
Nanotechnology ; 30(3): 035701, 2019 Jan 18.
Artigo em Inglês | MEDLINE | ID: mdl-30418944

RESUMO

Black phosphorus (BP) has recently drawn great attention in the field of electrocatalysis due to its distinct electrocatalytic activity for the oxygen evolution reaction (OER). However, the slow OER kinetics and the poor environmental stability of BP seriously limits its overall OER performance and prevents its electrocatalysis application. Here, sulfur (S)-doped BP nanosheets, which are prepared using high-pressure synthesis followed by liquid exfoliation, have been demonstrated to have much better OER electrocatalytic activity and environmental stability compared to their undoped counterparts. The S-doped BP nanosheets display a Tafel slope of 75 mV dec-1, which is a favorable value refered to the kinetics of OER in electrochemical tests. Notably, there is no degradation of S-doped BP nanosheets after six days exposure to ambient, indicating an excellent environmental stability of the S-doped BP. The density functional theory calculations show that the OER activity of BP originate from its crystal defects and heteroatom S doping can effectively enhance its OER activity and stability. These results highlight the doping effect on electrocatalytic activities and stability of BP and provide a simple and effective method to design highly efficient OER catalysts based on the modification of BP.

2.
Nanoscale ; 10(37): 18036-18042, 2018 Sep 27.
Artigo em Inglês | MEDLINE | ID: mdl-30229780

RESUMO

Two-dimensional (2D) ferromagnetic semiconductors (FMSs) are desirable for their potential to enhance the functionality of semiconductor devices via the utilization of spin degrees of freedom. Herein, we predict a series of intrinsic FMS monolayers in the chromium sulfide halide CrSX (X = Cl, Br, I) family with large spin polarization, large magnetic moments and high Curie temperatures. Such CrSCl and CrSBr monolayers also have high hole mobilities up to 6.6 × 103 and 5.3 × 103 cm2 V-1 s-1, respectively. Furthermore, these 2D monolayers exhibit excellent dynamic and thermal stabilities and a small exfoliation energy from the bulk. These intrinsic FMSs with their high mobilities may provide competitive candidates for next-generation spintronics and electronics.

3.
Nano Lett ; 18(5): 2943-2949, 2018 05 09.
Artigo em Inglês | MEDLINE | ID: mdl-29668292

RESUMO

Monolayer chromium triiodide (CrI3), as the thinnest ferromagnetic material demonstrated in experiment [ Huang et al. Nature 2017 , 546 , 270 ], opens up new opportunities for the application of two-dimensional (2D) materials in spintronic nanodevices. Atom-thick 2D materials with switchable electric polarization are now urgently needed for their rarity and important roles in nanoelectronics. Herein, we unveil that surface I vacancies not only enhance the intrinsic ferromagnetism of monolayer CrI3 but also induce switchable electric polarization. I vacancies bring about an out-of-plane polarization without breaking the nonmetallic nature of CrI3. Meanwhile, the induced polarization can be reversed in a moderate energy barrier, arising from the unique porosity of CrI3 that contributes to the switch of I vacancies between top and bottom surfaces. Engineering 2D switchable polarization through surface vacancies is also applicable to many other metal trihalides, which opens up a new and general way toward pursuing low-dimensional multifunctional nanodevices.

4.
Phys Chem Chem Phys ; 19(43): 29232-29236, 2017 Nov 08.
Artigo em Inglês | MEDLINE | ID: mdl-29067378

RESUMO

The poor environmental stability of black phosphorous (BP) seriously limits its practical applications in (opto)electronics. Other than capping protective layers on its surface, herein we propose a new strategy to improve BP's ambient stability by engineering the interlayer interactions. Our first-principles calculations demonstrate that enlarging the interlayer spacing can effectively shift the conduction band minimum down to suppress the generation of superoxide and the enlargement can be achieved by intercalating small molecules like H2 and He into BP. Moreover, the molecule intercalated BP maintains high hole mobility, which makes it a better two-dimensional semiconductor for practical applications.

5.
Angew Chem Int Ed Engl ; 56(35): 10501-10505, 2017 08 21.
Artigo em Inglês | MEDLINE | ID: mdl-28675552

RESUMO

Sulfur vacancies (SVs) inherent in MoS2 are generally detrimental for carrier mobility and optical properties. Thiol chemistry has been explored for SV repair and surface functionalization. However, the resultant products and reaction mechanisms are still controversial. Herein, a comprehensive understanding on the reactions is provided by tracking potential energy surfaces and kinetic studies. The reactions are dominated by two competitive mechanisms that lead to either functionalization products or repair SVs, and the polarization effect from decorating thiol molecules and thermal effect are two determining factors. Electron-donating groups are conducive to the repairing reaction whereas electron-withdrawing groups facilitate the functionalization process. Moreover, the predominant reaction mechanism can be switched by increasing the temperature. This study fosters a way of precisely tailoring the electronic and optical properties of MoS2 by means of thiol chemistry approaches.

6.
Nanoscale ; 9(17): 5577-5582, 2017 May 04.
Artigo em Inglês | MEDLINE | ID: mdl-28406258

RESUMO

Two-dimensional (2D) materials with Dirac cones exhibit rich physics and many intriguing properties, but the search for new 2D Dirac materials is still a current hotspot. Using the global particle-swarm optimization method and density functional theory, we predict a new stable graphene-like 2D Dirac material: a Be3C2 monolayer with a hexagonal honeycomb structure. The Dirac point occurs exactly at the Fermi level and arises from the merging of the hybridized pz bands of Be and C atoms. Most interestingly, this monolayer exhibits a high Fermi velocity in the same order of graphene. Moreover, the Dirac cone is very robust and retains even included spin-orbit coupling or external strain. These outstanding properties render the Be3C2 monolayer a promising 2D material for special electronics applications.

7.
Adv Mater ; 28(42): 9408-9415, 2016 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-27594417

RESUMO

Element doping allows manipulation of the electronic properties of 2D materials. Enhanced transport performances and ambient stability of black-phosphorus devices by Te doping are presented. This provides a facile route for achieving airstable black-phosphorus devices.

8.
Nanoscale ; 7(37): 15277-83, 2015 Oct 07.
Artigo em Inglês | MEDLINE | ID: mdl-26325688

RESUMO

It has been a long-standing goal to make conductive molecular wires or linear polymer chains on traditional semiconductors or insulator substrates to satisfy the ongoing miniaturization in electronic devices. Here, we have proposed a surface in situ polymerization reaction for a pre-absorbed molecule, 4-hydrazinyl-3-(pyridin-4-ylmethyl)-benzaldehyde (HPyMB), to produce a conductive molecular wire on a silicon surface. Our first-principles calculations show that HPyMB molecules can absorb alternatively on the exposed Si atoms created via ultrahigh vacuum scanning tunneling microscopy on a hydrogen passivated H-Si(001)2 × 1 surface along the [110] direction. The adsorption is exothermic and its generated energy is sufficient for the following intermolecular dehydration polymerization reaction to overcome the activation energy barriers and thereafter form a molecular wire on the surface. This polymerized molecular wire is mechanically stable since it is chemically bonded onto the surface. After polymerization, the system becomes conductive due to the charge transfer from the molecule-surface bonds to their pyridine rings. More importantly, by removing 1.1 electrons from the system, the surface polymer chain is the sole conductive channel. Furthermore, its conducting nature remains robust even under a large external electric field. Our findings open a new window for the fabrication of conductive molecular wires or polymer chains on semiconductor surfaces, and provide insights into the mechanism behind the molecular wire conductivity.

9.
Nat Commun ; 5: 5162, 2014 Oct 21.
Artigo em Inglês | MEDLINE | ID: mdl-25330787

RESUMO

Two-dimensional atomic crystals are extensively studied in recent years due to their exciting physics and device applications. However, a molecular counterpart, with scalable processability and competitive device performance, is still challenging. Here, we demonstrate that high-quality few-layer dioctylbenzothienobenzothiophene molecular crystals can be grown on graphene or boron nitride substrate via van der Waals epitaxy, with precisely controlled thickness down to monolayer, large-area single crystal, low process temperature and patterning capability. The crystalline layers are atomically smooth and effectively decoupled from the substrate due to weak van der Waals interactions, affording a pristine interface for high-performance organic transistors. As a result, monolayer dioctylbenzothienobenzothiophene molecular crystal field-effect transistors on boron nitride show record-high carrier mobility up to 10 cm(2) V(-1) s(-1) and aggressively scaled saturation voltage ~1 V. Our work unveils an exciting new class of two-dimensional molecular materials for electronic and optoelectronic applications.

10.
ACS Appl Mater Interfaces ; 6(19): 16835-40, 2014 Oct 08.
Artigo em Inglês | MEDLINE | ID: mdl-25187971

RESUMO

Synthesis of two-dimensional (2D) metal chalcogenide based half-metallic nanosheets is in high demand for modern electronics and spintronics applications. Herein, we predict from first-principles calculations that the 2D heterostructure Co/MoS2, consisting of a monolayer of Co atoms deposited on a single MoS2 sheet, possesses robust ferromagnetic and half-metallic features and exhibits 100% spin-filter efficiency within a broad bias range. Its ferromagnetic and half-metallic nature persists even when overlaid with a graphene sheet. Because of the relatively strong surface binding energy and low clustering ratio of Co atoms on the MoS2 surface, we predict that the heterostructure is synthesizable via wetting deposition of Co on MoS2 by electron-beam evaporation technique. Our work strongly suggests Co/MoS2 as a compelling and feasible candidate for highly effective information and high-density memory devices.

11.
Nat Commun ; 4: 2642, 2013.
Artigo em Inglês | MEDLINE | ID: mdl-24149969

RESUMO

Molybdenum disulphide is a novel two-dimensional semiconductor with potential applications in electronic and optoelectronic devices. However, the nature of charge transport in back-gated devices still remains elusive as they show much lower mobility than theoretical calculations and native n-type doping. Here we report a study of transport in few-layer molybdenum disulphide, together with transmission electron microscopy and density functional theory. We provide direct evidence that sulphur vacancies exist in molybdenum disulphide, introducing localized donor states inside the bandgap. Under low carrier densities, the transport exhibits nearest-neighbour hopping at high temperatures and variable-range hopping at low temperatures, which can be well explained under Mott formalism. We suggest that the low-carrier-density transport is dominated by hopping via these localized gap states. Our study reveals the important role of short-range surface defects in tailoring the properties and device applications of molybdenum disulphide.

12.
Chemphyschem ; 14(15): 3483-8, 2013 Oct 21.
Artigo em Inglês | MEDLINE | ID: mdl-24105941

RESUMO

We systematically investigate the interactions and magnetic properties of a series of 3d transition-metal (TM; Sc-Ni) atoms adsorbed on perfect graphene (G6), and on defective graphene with a single pentagon (G5), a single heptagon (G7), or a pentagon-heptagon pair (G57) by means of spin-polarized density functional calculations. The TM atoms tend to adsorb at hollow sites of the perfect and defective graphene, except for G6Cr, G5Cr, and G5Ni. The binding energies of TMs on defective graphene are remarkably enhanced and show a V-shape, with G(N)Cr and G(N)Mn having the lowest binding energies. Furthermore, complicated element- and defect-dependent magnetic behavior is observed in G(N)TM. Particularly, the magnetic moments of G(N)TM linearly increase by about 1 µB and follow a hierarchy of G7TM

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