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Register a new userCorrelating the Electronic Structures of Metallic/Semiconductor MoTe2 Interface to its Atomic Structures
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Contact interface properties are important in determining the performances of devices based on atomically thin two-dimensional (2D) materials, especially those with short channels. Understanding the contact interface is therefore quite important to design better devices. Herein, we use scanning transmission electron microscopy, electron energy loss spectroscopy, and first-principles calculations to reveal the electronic structures within the metallic (1T)-semiconducting (2H) MoTe2 coplanar phase boundary across a wide spectral range and correlate its properties and atomic structure. We find that the 2H-MoTe2 excitonic peaks cross the phase boundary into the 1T phase within a range of approximately 150 nm. The 1T-MoTe2 crystal field can penetrate the boundary and extend into the 2H phase by approximately two unit cells. The plasmonic oscillations exhibit strong angle dependence, i.e., a red-shift (approximately 0.3 eV-1.2 eV) occurs within 4 nm at 1T/2H-MoTe2 boundaries with large tilt angles, but there is no shift at zero-tilted boundaries. These atomic-scale measurements reveal the structure-property relationships of 1T/2H-MoTe2 boundary, providing useful information for phase boundary engineering and device development based on 2D materials.
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Electronic structures of SiC nanoribbons have been studied by spin-polarized density functional calculations. The armchair nanoribbons are nonmagnetic semiconductor, while the zigzag nanoribbons are magnetic metal. The spin polarization in zigzag SiC nanoribbons is originated from the unpaired electrons localized on the ribbon edges. Interestingly, the zigzag nanoribbons narrower than $sim$4 nm present half-metallic behavior. Without the aid of external field or chemical modification, the metal-free half-metallicity predicted for narrow SiC zigzag nanoribbons opens a facile way for nanomaterial spintronics applications.
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the preparation conditions, both the PEO3:LiCF3SO3 crystalline complex and the PEO3:LiCF3SO3 amorphous phase can be formed. However, previous theoretical investigations focused on the short chain amorphous PEO3:LiCF3SO3 system. We report ab initio density-functional-theory calculations of crystalline PEO3:LiCF3SO3. The calculated results about the bonding configuration, electronic structures, and conductivity properties are in good agreement with the experimental measurements.
By means of the first-principles calculations combined with the tight-binding approximation, the strain-induced semiconductor-semimetal transition in graphdiyne is discovered. It is shown that the band gap of graphdiyne increases from 0.47 eV to 1.39 eV with increasing the biaxial tensile strain, while the band gap decreases from 0.47 eV to nearly zero with increasing the uniaxial tensile strain, and Dirac cone-like electronic structures are observed. The uniaxial strain-induced changes of the electronic structures of graphdiyne come from the breaking of geometrical symmetry that lifts the degeneracy of energy bands. The properties of graphdiyne under strains are disclosed different remarkably from that of graphene.
Optical control of electronic spins is the basis for ultrafast spintronics: circularly polarized light in combination with spin-orbit coupling of the electronic states allows for spin manipulation in condensed matter. However, the conventional approach is limited to spin orientation along one particular orientation that is dictated by the direction of photon propagation. Plasmonics opens new capabilities, allowing one to tailor the light polarization at the nanoscale. Here, we demonstrate ultrafast optical excitation of electron spin on femtosecond time scales via plasmon to exciton spin conversion. By time-resolving the THz spin dynamics in a hybrid (Cd,Mn)Te quantum well structure covered with a metallic grating, we unambiguously determine the orientation of the photoexcited electron spins which is locked to the propagation direction of surface plasmon-polaritons. Using the spin of the incident photons as additional degree of freedom, one can orient the photoexcited electron spin at will in a two-dimensional plane.
Cr2Ge2Te6 is an intrinsic ferromagnetic semiconductor with van der Waals type layered structure, thus represents a promising material for novel electronic and spintronic devices. Here we combine scanning tunneling microscopy and first-principles calculations to investigate the electronic structure of Cr2Ge2Te6. Tunneling spectroscopy reveals a surprising large energy level shift and change of energy gap size across the ferromagnetic to paramagnetic phase transition, as well as a peculiar double-peak electronic state on the Cr-site defect. These features can be quantitatively explained by density functional theory calculations, which uncover a close relationship between the electronic structure and magnetic order. These findings shed important new lights on the microscopic electronic structure and origin of magnetic order in Cr2Ge2Te6.
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