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Register a new userSemiconductor-to-metal transition in carbon-atom wires driven by sp2 conjugated endgroups
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Added by
Carlo Spartaco Casari
Publication date
2016
fields
Physics
and research's language is
English
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Novel bis(biphenyl)-capped polyynes have been synthesized to investigate the modulation of the electronic and optical properties of sp-hybridized carbon-atom wires (CAWs) capped with {pi}-conjugated $sp^{2}$ endgroups. Raman and Surface Enhanced Raman spectroscopy (SERS) investigation of these systems and Density Functional Theory (DFT) calculations reveal structural changes from polyyne-like with alternating single-triple bonds towards cumulene-like with more equalized bonds as a consequence of the charge transfer occurring when wires interact with metallic nanoparticles. While polyynes have semiconducting electronic properties, a more equalized system tends to a cumulene-like structure characterized by a nearly metallic behavior. The possibility to drive a semiconductor-to-metal transition has been investigated by systematic DFT calculations on a series of CAWs capped with different conjugated endgroups revealing that the modulation of the structural, electronic and vibrational properties of the sp-carbon chain towards the metallic wire cannot be simply obtained by using extended {pi}-conjugated $sp^{2}$ carbon endgroups, but require a suitable chemical design of the endgroup and control of charge transfer. These results provide useful guidelines for the design of novel $sp-sp^2$ hybrid carbon nanosystems with tunable properties, where graphene-like and polyyne-like domains are closely interconnected. The capability to tune the final electronic or optical response of the material makes these hybrid $sp-sp^2$ systems appealing for a future all-carbon-based science and technology.
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Besides graphite and diamond, the solid allotropes of carbon in sp2 and sp3 hybridization, the possible existence of a third allotrope based on the sp-carbon linear chain, the Carbyne, has stimulated researchers for a long time. The advent of fullerenes, nanotubes and graphene has opened new opportunities and nurtured the interest in novel carbon allotropes including linear structures. The efforts made in this direction produced a number of interesting sp-hybridized carbon molecules and nanostructures in the form of carbon-atom wires. We here discuss some of the new perspectives opened by the recent advancements in the research on sp-carbon systems.
Moderate amount of bending strains, ~3% are enough to induce the semiconductor-metal transition in Si nanowires of ~4nm diameter. The influence of bending on silicon nanowires of 1 nm to 4.3 nm diameter is investigated using molecular dynamics and quantum transport simulations. Local strains in nanowires are analyzed along with the effect of bending strain and nanowire diameter on electronic transport and the transmission energy gap. Interestingly, relatively wider nanowires are found to undergo semiconductor-metal transition at relatively lower bending strains. The effect of bending strain on electronic properties is then compared with the conventional way of straining, i.e. uniaxial, which shows that, the bending is much more efficient way of straining to enhance the electronic transport and also to induce the semiconductor-metal transition in experimentally realizable Si nanowires.
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Random flux is commonly believed to be incapable of driving metal-insulator transitions. Surprisingly, we show that random flux can after all induce a metal-insulator transition in the two-dimensional Su-Schrieffer-Heeger model, thus reporting the first example of such a transition. Remarkably, we find that the resulting insulating phase can even be a higher-order topological insulator with zero-energy corner modes and fractional corner charges, rather than a conventional Anderson insulator. Employing both level statistics and finite-size scaling analysis, we characterize the metal-insulator transition and numerically extract its critical exponent as $ u=2.48pm0.08$. To reveal the physical mechanism underlying the transition, we present an effective band structure picture based on the random flux averaged Greens function.
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