Abstract:Shrinking the size of a bulk metal into nanoscale leads to the discreteness of electronic energy levels, the so-called Kubo gap δ. Renormalization of the electronic properties with a tunable and size-dependent δ renders fascinating photon emission and electron tunneling. In contrast with usual three-dimensional (3D) metal clusters, here we demonstrate that Kubo gap δ can be achieved with a two-dimensional (2D) metallic transition metal dichalcogenide (i.e., 1T′-phase MoTe2) nanocluster embedded in a semiconduc… Show more
“…As a result, in the heterojunctions of M n H, M ′ n H, and M n N, as n increases, RR increases significantly. This result is in good agreement with previous studies on the heterojunctions based on other 2D materials [ 44 – 46 ]. Fig.…”
We propose a planar model heterojunction based on α-borophene nanoribbons and study its electronic transport properties. We respectively consider three types of heterojunctions. Each type consists of two zigzag-edge α-borophene nanoribbons (Z αBNR), one is metallic with unpassivated or passivated edges by a hydrogen atom (1H-Z αBNR) and the other is semiconducting with the edge passivated by two hydrogen atoms (2H-Z αBNR) or a single nitrogen atom (N-Z αBNR). Using the first-principles calculations combined with the nonequilibrium Green’s function, we observe that the rectifying performance depends strongly on the atomic structural details of a junction. Specifically, the rectification ratio of the junction is almost unchanged when its left metallic ribbon changes from ZBNR to 1H-Z αBNR. However, its ratio increases from 120 to 240 when the right semiconducting one varies from 2H-Z αBNR to N-Z αBNR. This rectification effect can be explained microscopically by the matching degree the electronic bands between two parts of a junction. Our findings imply that the borophene-based heterojunctions may have potential applications in rectification nano-devices.
“…As a result, in the heterojunctions of M n H, M ′ n H, and M n N, as n increases, RR increases significantly. This result is in good agreement with previous studies on the heterojunctions based on other 2D materials [ 44 – 46 ]. Fig.…”
We propose a planar model heterojunction based on α-borophene nanoribbons and study its electronic transport properties. We respectively consider three types of heterojunctions. Each type consists of two zigzag-edge α-borophene nanoribbons (Z αBNR), one is metallic with unpassivated or passivated edges by a hydrogen atom (1H-Z αBNR) and the other is semiconducting with the edge passivated by two hydrogen atoms (2H-Z αBNR) or a single nitrogen atom (N-Z αBNR). Using the first-principles calculations combined with the nonequilibrium Green’s function, we observe that the rectifying performance depends strongly on the atomic structural details of a junction. Specifically, the rectification ratio of the junction is almost unchanged when its left metallic ribbon changes from ZBNR to 1H-Z αBNR. However, its ratio increases from 120 to 240 when the right semiconducting one varies from 2H-Z αBNR to N-Z αBNR. This rectification effect can be explained microscopically by the matching degree the electronic bands between two parts of a junction. Our findings imply that the borophene-based heterojunctions may have potential applications in rectification nano-devices.
“…Cai and coworkers calculated the phase diagram of TMDCs as a function of both uniaxial strain and doping and showed that the critical charge doping concentration correlates strongly with the strain exerted to the TMDC. [ 24 ] The interdependent effects of strain and charge doping are directly relevant for intercalation of alkali metals, as we will discuss in the next section.…”
Section: Knowledge Gap In Current Understanding Of Phase Transition and Intercalationmentioning
confidence: 99%
“…[ 36 ] In addition, theoretical calculations predict that in‐plane strain will significantly affect phase transition. [ 24 ] The effects of strain were experimentally observed to delay the lithium staging in several‐layer‐thick graphene flakes. [ 37 ]…”
Section: Knowledge Gap In Current Understanding Of Phase Transition and Intercalationmentioning
confidence: 99%
“…First, effects of strain during intercalation have to be considered as strain can either facilitate or delay the phase transition. [ 24 ] Second, the variations in the morphology, layer number, and crystallinity of the host TMDC can influence the development of strain and the diffusion kinetics of the alkali metals, thus affecting the phase transition. Third, differences in discharge rates in the battery studies would affect the kinetics of intercalation and consequently the onset of phase transition.…”
Section: Knowledge Gap In Current Understanding Of Phase Transition and Intercalationmentioning
Intercalation of alkali metals is widely studied to introduce a structural phase transition from 2H to 1T′ in 2D group VI transition metal dichalcogenides (TMDCs). This highly efficient phase transition method has enabled an access to a library of phases with novel physical and chemical properties attractive for functional devices and electrochemical catalysis. However, despite numerous studies that have predicted that charge doping mainly contributes to the structural phase transition in the intercalation process, a mechanistic understanding of the phase transition at the atomic level has not been fully revealed. Furthermore, the coupled effects of strain and other intrinsic or extrinsic factors on the intercalation‐induced phase transition have not been quantitatively determined. Herein, the progress of the intercalation‐induced phase transition is briefly overviewed and the knowledge gaps in the current understanding of phase transition and intercalation in 2D TMDCs are highlighted. To fully gain the microscopic picture of the intercalation‐induced phase transition, in situ multimodal probes to monitor the real‐time structure−property relationship during intercalation are suggested. The proposed research directions further direct material scientists to efficiently engineer phase transition pathways in 2D materials to explore novel functional phases.
“…The discovery of graphene and other two-dimensional (2D) layered crystal materials, such as black phosphorus (BP), stanene, transition metal dichalcogenides (TMDS), etc, has triggered great interests in various phenomena in atomically thin space [1][2][3][4][5][6][7][8] . These 2D materials bring about novel electronic and photonic performance different from their counterpart bulk materials due to their electrons, holes and phonons are confined in a small limited space [9][10][11] . As a result of unique physical properties, 2D materials are promising for some innovative applications such as advanced catalyst and nanoelectronic devices 12,13 .…”
Layered chalcogenide materials have a wealth of nanoelectronics applications like resistive switching and energy-harvesting such as photocatalyst owing to rich electronic, orbital, and lattice excitations. In this work, we explore...
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