Nguyen Thanh Cuong

Flexible metallic nanowires with self-adaptive contacts to semiconducting transition-metal dichalcogenide monolayers

In the pursuit of ultrasmall electronic components, monolayer electronic devices have recently been fabricated using transition-metal dichalcogenides. Monolayers of these materials are semiconducting, but nanowires with stoichiometry MX (M = Mo or W, X = S or Se) have been predicted to be metallic. Such nanowires have been chemically synthesized. However, the controlled connection of individual nanowires to monolayers, an important step in creating a two-dimensional integrated circuit, has so far remained elusive. In this work, by steering a focused electron beam, we directly fabricate MX nanowires that are less than a nanometre in width and Y junctions that connect designated points within a transition-metal dichalcogenide monolayer. In situ electrical measurements demonstrate that these nanowires are metallic, so they may serve as interconnects in future flexible nanocircuits fabricated entirely from the same monolayer. Sequential atom-resolved Z-contrast images reveal that the nanowires rotate and flex continuously under momentum transfer from the electron beam, while maintaining their structural integrity. They therefore exhibit self-adaptive connections to the monolayer from which they are sculpted. We find that the nanowires remain conductive while undergoing severe mechanical deformations, thus showing promise for mechanically robust flexible electronics. Density functional theory calculations further confirm the metallicity of the nanowires and account for their beam-induced mechanical behaviour. These results show that direct patterning of one-dimensional conducting nanowires in two-dimensional semiconducting materials with nanometre precision is possible using electron-beam-based techniques.

The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study

We report fixed-node diffusion Monte Carlo (DMC) calculations of stacking interaction energy between two adenine(A)-thymine(T) base pairs in B-DNA (AA:TT), for which reference data are available, obtained from a complete basis set estimate of CCSD(T) (coupled-cluster with singles, doubles, and perturbative triples). We consider four sets of nodal surfaces obtained from self-consistent field calculations and examine how the different nodal surfaces affect the DMC potential energy curves of the AA:TT molecule and the resulting stacking energies. We find that the DMC potential energy curves using the different nodes look similar to each other as a whole. We also benchmark the performance of various quantum chemistry methods, including Hartree-Fock (HF) theory, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT). The DMC and recently developed DFT results of the stacking energy reasonably agree with the reference, while the HF, MP2, and conventional DFT methods give unsatisfactory results.

Electron-state engineering of bilayer graphene by ionic molecules

Based on the first-principles total-energy calculations, we demonstrate the possibility of controlling the band-gap and carrier type of bilayer graphene using ionic molecules. Our calculations suggest that bilayer graphene sandwiched by a pair of cation-anion molecules is a semiconductor with a moderate energy gap of 0.26 eV that is attributable to the strong local dipole field induced by the cation-anion pair. Furthermore, we can control the semiconducting carrier type—intrinsic, p-type, or n-type—of bilayer graphene sandwiched by ionic molecules by changing the cation-anion pair.

Formation and Characterization of Hydrogen Boride Sheets Derived from MgB2 by Cation Exchange

Two-dimensional (2D) materials are promising for applications in a wide range of fields because of their unique properties. Hydrogen boride sheets, a new 2D material recently predicted from theory, exhibit intriguing electronic and mechanical properties as well as hydrogen storage capacity. Here, we report the experimental realization of 2D hydrogen boride sheets with an empirical formula of H1B1, produced by exfoliation and complete ion-exchange between protons and magnesium cations in magnesium diboride (MgB2) with an average yield of 42.3% at room temperature. The sheets feature an sp2-bonded boron planar structure without any long-range order. A hexagonal boron network with bridge hydrogens is suggested as the possible local structure, where the absence of long-range order was ascribed to the presence of three different anisotropic domains originating from the 2-fold symmetry of the hydrogen positions against the 6-fold symmetry of the boron networks, based on X-ray diffraction, X-ray atomic pair distribution functions, electron diffraction, transmission electron microscopy, photo absorption, core-level binding energy data, infrared absorption, electron energy loss spectroscopy, and density functional theory calculations. The established cation-exchange method for metal diboride opens new avenues for the mass production of several types of boron-based 2D materials by countercation selection and functionalization.

Highly ordered cobalt-phthalocyanine chains on fractional atomic steps: one-dimensionality and electron hybridization.

Precisely controlled fabrication of low-dimensional molecular structures with tailored morphologies and electronic properties is at the heart of the nanotechnology research. Especially, the formation of one-dimensional (1D) structures has been strongly desired due to their expected high performance for information processing in electronic/magnetic devices. So far, however, they have been obtained by tough and slow methods such as manipulation of individual molecules, which are totally unsuited for mass production. Here we show that highly ordered cobalt-phthalocyanine chains can be self-assembled on a metal surface using fractional atomic steps as a template. We also demonstrate that the substrate surface electrons, which can be confined by cobalt-phthalocyanine molecules, can propagate along the step arrays and can hybridize with the molecular orbitals. These findings provide a significant step toward readily realization of 1D charge/spin transport, which can be mediated either directly by the molecules or by the surface electrons.

Influence of defects on carrier injection in carbon nanotubes with defects

Based on density functional theory, we study the electronic properties of carbon nanotubes (CNTs) with divacancy, C2 adatom, and Stone–Wales defects under an electric field. These defects intrinsically induce an internal electric field in CNTs because of the modulation of the electrostatic potential arising from the defects. According to the internal electric field induced by the defects, the threshold gate voltage required to accumulate electrons and holes strongly depends on the defect species and their relative positions in the CNTs with respect to the electrode. The results suggest that the defects result in large gate voltage variations for both electron and hole injection, causing the degradation of CNT-based electronic devices.

Origin of the n-type transport behavior of azafullerene encapsulated single-walled carbon nanotubes

The transport properties of C59N encapsulated semiconducting single-walled carbon nanotubes (SWCNTs) (C59N-peapod) are investigated. Transport measurements of the peapods in field effect transistors (FETs) reveal that ∼14% of the C59N-peapod sample shows n-type behavior even though the electronic properties of the host SWCNTs are similar to those of C60-peapods that exhibit only p-type property. First-principles electronic-structure calculations reveal that the unique transport behavior originates from the monomer form of C59N encapsulated in SWCNTs. The singly occupied (SO) state of C59N lies in the energy gap of the SWCNT and the energy of this state increases substantially when electrons are injected. Because of this shift to higher energy, the SO state acts as a shallow donor state for the conduction band of the nanotube, which leads to n-type behavior in FET measurements.

Anomalous electrostatic potential properties in carbon nanotube thin films under a weak external electric field

Using density functional theory, we studied the electronic properties of carbon nanotube (CNT) thin films under an electric field. The carrier accumulation due to the electric field depends strongly on the CNT species forming the thin films. Under a low electron concentration, the injected electrons are distributed throughout the CNTs, leading to an unusual electric field between CNTs, the direction of which is opposite to that of the applied field. This unusual field response of CNT thin films to an external electric field is ascribed to the internal electric field arising from the electrostatic potential difference between the constituent CNTs.

Geometric and Electronic Structures of Two-Dimensional Networks of Fused C36 Fullerenes

We theoretically designed layered materials with nanometer thickness by assembling C36 fullerenes with D6h symmetry based on first-principles total-energy calculations within the framework of density functional theory. Our calculations show three possible network topologies derived from fused C36 fullerenes depending on the lateral lattice constant, possessing both static and kinetic stabilities. The electronic structures of these materials are semiconducting or metallic depending on their network topologies. We found small dispersion bands near the fundamental gap of the semiconducting systems, resulting from the segmentation of the π network or the strained bonds of four-fold coordinated C atoms. By injecting holes into the valence bands under a normal electric field, C36 sheets exhibit spin polarization with a magnetic moment of approximately 2 μB/nm2.

Electronic structures of carbon nanotubes with monovacancy under an electric field

We report the electronic properties of carbon nanotubes (CNTs) with monovacancy under an electric field, based on density functional theory. The threshold gate voltage required to accumulate electrons and holes strongly depend on the relative positions of the defects on the CNTs, with respect to the electrode. Additionally, the defects induce an internal electric field in the nanotubes, causing the the threshold gate voltage variation for the carrier accumulation. Furthermore, the defects cause the field to concentrate around them.