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1.
Nano Lett ; 19(6): 3612-3617, 2019 06 12.
Artigo em Inglês | MEDLINE | ID: mdl-31096752

RESUMO

We show that non-equilibrium dynamics plays a central role in the photoinduced 2H-to-1T' phase transition of MoTe2. The phase transition is initiated by a local ordering of Te vacancies, followed by a 1T' structural change in the original 2H lattice. The local 1T' region serves as a seed to gather more vacancies into ordering and subsequently induces a further growth of the 1T' phase. Remarkably, this process is controlled by photogenerated excited carriers as they enhance vacancy diffusion, increase the speed of vacancy ordering, and are hence vital to the 1T' phase transition. This mechanism can be contrasted to the current model requiring a collective sliding of a whole Te atomic layer, which is thermodynamically highly unlikely. By uncovering the key roles of photoexcitations, our results may have important implications for finely controlling phase transitions in transition metal dichalcogenides.

2.
Phys Chem Chem Phys ; 21(31): 16905-16909, 2019 Aug 21.
Artigo em Inglês | MEDLINE | ID: mdl-31099365

RESUMO

The widespread application of hydrocarbon polymers has spurred an increasing interest in the study of their degradation mechanism. In general, the chemical inertness of polymers makes their degradation by low-energy processes a challenging problem. Herein, we report a method of spatial isomerization to make polymers degrade easily. The first-principles calculations show that the energy barrier required for degradation reaction is directly related to the spatial arrangement of the polymer, with the isotactic structure and most atactic structures being easier to degrade than the syndiotactic structure. Therefore, a new way to accelerate the degradation by achieving spatial isomerization of polymers has been proposed. Furthermore, the synthesis rates of these structures have also been calculated to support future experiments.

3.
Chem Commun (Camb) ; 54(95): 13383-13386, 2018 Nov 27.
Artigo em Inglês | MEDLINE | ID: mdl-30421751

RESUMO

To design new materials based on artificial superatoms, clarifying their involved interaction is particularly important. In this study, we discuss first-principle calculations to show that the interaction between endohedral metallofullerenes (EMFs) of U@C28 can lead to different chemical and physical adsorption structures. Especially, these structures are derived from different magnetic coupling resonances, and they can transform by changing the distance between U@C28 superatoms. These findings will promote the future development for bottom-up assembling of new functional materials and even devices.

4.
Phys Chem Chem Phys ; 20(43): 27523-27527, 2018 Nov 07.
Artigo em Inglês | MEDLINE | ID: mdl-30364920

RESUMO

Planarity is a special property of superatoms, different from atoms. In this work, we predicted a series of nearly planar structures, An@Au6 (An = Ac-1, Th, Pa+1) clusters, using density functional theory (DFT). Calculations of these actinide embedded clusters reveal a 10-electron (1s21p41d4) closed-shell singlet configuration. It is found that all An@Au6 clusters are nearly or purely planar structures with only in-plane two-dimensional occupied superatomic molecular orbitals (SAMOs). In addition, applying them as surface-enhanced Raman scattering (SERS) substrates, the charge-transfer (CT) states at 677 nm (1dmetal-π1*pyridine) can lead to a SERS signal enhancement of 104 for a pyridine-Th@Au6 complex. Our research indicates that actinide embedded nearly planar superatomic clusters have unique optical properties and potential application value.

5.
Nanotechnology ; 29(44): 445702, 2018 Nov 02.
Artigo em Inglês | MEDLINE | ID: mdl-30124437

RESUMO

In this work, we show that remote heteroepitaxy can be achieved when Cu thin film is grown on single crystal, monolayer graphene buffered sapphire(0001) substrate via a thermal evaporation process. X-ray diffraction and electron backscatter diffraction data show that the epitaxy process forms a prevailing Cu crystal domain, which is remotely registered in-plane to the sapphire crystal lattice below the monolayer graphene, with the (111) out-of-plane orientation. As a poor metal with zero density of states at its Fermi level, monolayer graphene cannot totally screen out the stronger charge transfer/metallic interactions between Cu and substrate atoms. The primary Cu domain thus has good crystal quality as manifested by a narrow crystal misorientation distribution. On the other hand, we show that graphene interface imperfections, such as bilayers/multilayers, wrinkles and interface contaminations, can effectively weaken the atomic interactions between Cu and sapphire. This results in a second Cu domain, which directly grows on and follows the graphene hexagonal lattice symmetry and orientation. Because of the weak van der Waals interaction between Cu and graphene, this domain has inferior crystal quality. The results are further confirmed using graphene buffered spinel(111) substrate, which indicates that this remote epitaxial behavior is not unique to the Cu/sapphire system.

6.
Nanoscale ; 10(17): 7912-7917, 2018 May 03.
Artigo em Inglês | MEDLINE | ID: mdl-29666851

RESUMO

Two-dimensional (2D) junction devices have recently attracted considerable attention. Here, we show that most 2D junction structures, whether vertical or lateral, act as a lateral monolayer-bilayer-monolayer junction in their operation. In particular, a vertical structure cannot function as a vertical junction as having been widely believed in the literature. Due to a larger electrostatic screening, the bilayer region in the junction always has a smaller bandgap than its monolayer counterpart. As a result, a potential well, aside from the usual potential barrier, will form universally in the bilayer region to affect the hole or electron quantum transport in the form of transmission or reflection. Taking black phosphorus as an example, our calculations using a non-equilibrium Green function combined with density functional theory show a distinct oscillation in the transmission coefficient in a two-electrode prototypical device, and the results can be qualitatively understood using a simple quantum well model.

7.
Phys Rev Lett ; 120(8): 086101, 2018 Feb 23.
Artigo em Inglês | MEDLINE | ID: mdl-29543005

RESUMO

Interest in two-dimensional materials has exploded in recent years. Not only are they studied due to their novel electronic properties, such as the emergent Dirac fermion in graphene, but also as a new paradigm in which stacking layers of distinct two-dimensional materials may enable different functionality or devices. Here, through first-principles theory, we reveal a large new class of two-dimensional materials which are derived from traditional III-V, II-VI, and I-VII semiconductors. It is found that in the ultrathin limit the great majority of traditional binary semiconductors studied (a series of 28 semiconductors) are not only kinetically stable in a two-dimensional double layer honeycomb structure, but more energetically stable than the truncated wurtzite or zinc-blende structures associated with three dimensional bulk. These findings both greatly increase the landscape of two-dimensional materials and also demonstrate that in the double layer honeycomb form, even ordinary semiconductors, such as GaAs, can exhibit exotic topological properties.

8.
Nat Commun ; 8(1): 2142, 2017 12 15.
Artigo em Inglês | MEDLINE | ID: mdl-29247224

RESUMO

Twin nucleation in a face-centered cubic crystal is believed to be accomplished through the formation of twinning partial dislocations on consecutive atomic planes. Twinning should thus be highly unfavorable in face-centered cubic metals with high twin-fault energy barriers, such as Al, Ni, and Pt, but instead is often observed. Here, we report an in situ atomic-scale observation of twin nucleation in nanocrystalline Pt. Unlike the classical twinning route, deformation twinning initiated through the formation of two stacking faults separated by a single atomic layer, and proceeded with the emission of a partial dislocation in between these two stacking faults. Through this route, a three-layer twin was nucleated without a mandatory layer-by-layer twinning process. This route is facilitated by grain boundaries, abundant in nanocrystalline metals, that promote the nucleation of separated but closely spaced partial dislocations, thus enabling an effective bypassing of the high twin-fault energy barrier.

9.
J Phys Chem Lett ; 7(18): 3548-53, 2016 Sep 15.
Artigo em Inglês | MEDLINE | ID: mdl-27552528

RESUMO

Electron-phonon coupling can hamper carrier transport either by scattering or by the formation of mass-enhanced polarons. Here, we use time-dependent density functional theory-molecular dynamics simulations to show that phonons can also promote the transport of excited carriers. Using nonpolar InAs (110) surface as an example, we identify phonon-mediated coupling between electronic states close in energy as the origin for the enhanced transport. In particular, the coupling causes localized excitons in the resonant surface states to propagate into bulk with velocities as high as 10(6) cm/s. The theory also predicts temperature enhanced carrier transport, which may be observable in ultrathin nanostructures.

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