Du Shi-Xuan

Transport properties of boron nanotubes investigated by ab initio calculation

We investigate atomic and electronic structures of boron nanotubes (BNTs) by using the density functional theory (DFT). The transport properties of BNTs with different diameters and chiralities are studied by the Keldysh nonequilibrium Green function (NEGF) method. It is found that the cohesive energies and conductances of BNTs decrease as their diameters decrease. It is more difficult to form (N, 0) tubes than (M, M) tubes when the diameters of the two kinds of tubes are comparable. However, the (N, 0) tubes have a higher conductance than the (M, M) tubes. When the BNTs are connected to gold electrodes, the coupling between the BNTs and the electrodes will affect the transport properties of tubes significantly.

Conductance switching mechanism of Rose Bengal organic thin films in ambient conditions

The molecular thin films of Rose Bengal (RB) embedded in polymethyl methacrylate matrix are fabricated by using the spin-coating technique. The macroscopic current–voltage (I–V) characterization of the film shows that the RB molecule has two conductance switching states with a high ON/OFF ratio in ambient conditions. The infrared spectra indicate that intermolecular hydrogen bonds can form in the RB thin films after their hydrolysis in air. With the first-principles calculations, we demonstrate that the hydrogen bonds will be destroyed in concomitance with the conformational change when the RB molecule switches to its high-conductance state after applying a voltage.

Thermoelectric-transport in metal/graphene/metal hetero-structure

We investigate the thermoelectric-transport properties of metal/graphene/metal hetero-structure. We use a single band tight-binding model to present the two-dimensional electronic band structure of graphene. Using the Landauer–Butticker formula and taking the coupling between graphene and the two electrodes into account, we can calculate the thermoelectric potential and current versus temperature. It is found that in spite of metal electrodes, the carrier type of graphene determines the electron motion direction driven by the difference in temperature between the two electrodes, while for n type graphene, the electrons move along the thermal gradient, and for p type graphene, the electrons move against the thermal gradient.

Effect of strain on geometric and electronic structures of graphene on a Ru(0001) surface

The atomic and electronic structures of a graphene monolayer on a Ru(0001) surface under compressive strain are investigated by using first-principles calculations. Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the absence of the Ru(0001) substrate separately. Considering the strain induced by the lattice mismatch, we optimize the atomic structures and investigate the electronic properties of the graphene. Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N × N superlattice and the substrate. The strain does not induce significant changes in electronic structure. Furthermore, the results calculated in the local density approximation (LDA) are compared with those obtained in the generalized gradient approximation (GGA), showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.

Fabrication and properties of silicene and silicene–graphene layered structures on Ir (111)*

Silicene, a two-dimensional (2D) honeycomb structure similar to graphene, has been successfully fabricated on various substrates. This work will mainly review the syntheses and the corresponding properties of silicene and silicene–graphene layered structures on Ir (111) substrates. For silicene on Ir (111), the buckled silicene/ Ir (111) configuration and its electronic structure are fully discussed. For silicene–graphene layered structures, silicene layer can be constructed underneath graphene layer by an intercalation method. These results indicate the possibility of integrating silicene with graphene and may link up with potential applications in nanoelectronics and related areas.

Ab initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te (001) surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te (110). This energy difference makes the preferential growth direction along the direction. In addition, the higher surface energy of Bi2Te3 (110) and the lattice misfit between crystalline Bi2Te3 and Te along direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer–Weber model is used. The theoretical results are in agreement with experimental observation.

Domain boundaries in silicene: Density functional theory calculations on electronic properties*

By using density functional theory (DFT)-based first-principles calculations, the structural stability and electronic properties for two kinds of silicene domain boundaries, forming along armchair edge and zigzag edge, have been investigated. The results indicate that a linkage of tetragonal and octagonal rings (4|8) appears along the armchair edge, while a linkage of paired pentagonal and octagonal rings (5|5|8) appears along the zigzag edge. Different from graphene, the buckling properties of silicene lead to two mirror symmetrical edges of silicene line-defect. The formation energies indicate that the 5|5|8 domain boundary is more stable than the 4|8 domain boundary. Similar to graphene, the calculated electronic properties show that the 5|5|8 domain boundaries exhibit metallic properties and the 4|8 domain boundaries are half-metal. Both domain boundaries create the perfect one-dimensional (1D) metallic wires. Due to the metallic properties, these two kinds of nanowires can be used to build the silicene-based devices.

Scanning tunneling microscopy study of molecular growth structures of Gd@C82 on Cu(111)

The coverage and temperature-dependent nucleation behaviors of the Gd@C-82 metallofullerenes on Cu(111) have been studied by low-temperature scanning tunneling microscopy (LT-STM) in detail. Upon molecular deposition at low temperature, Gd@C-82 molecules preferentially decorate the steps and nucleate into single layer islands with increasing coverage. Further annealing treatment leads some of the Gd@C-82 molecules to assemble into bright and dim patches, which are correlated to the adsorption induced substrate reconstruction. Upon sufficient thermal activation, Gd@C-82 molecules sink into the Cu(111) surface one-copper-layer-deep, forming hexagonal close-packed molecular islands with intra-molecular details observed as striped patterns. By considering the commensurability between the Gd@C-82 nearest-neighbor distance and the lattice of the underlying Cu(111), we clearly identified two kinds of in-plane molecular arrangements as (root 19 x p root 9)R23.4 degrees and (root 19 x root 19)R36.6 degrees with respect to Cu(111). Within the assembled Gd@C-82 molecular, island molecules with dim-bright contrast are spatially distributed, which may be modulated by the preexisted species on Cu(111).

Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)

hole of the unit cell in the first layer. The structural information obtained by first-principles calculations is in agreement with the experiment results. Furthermore, it is demonstrated that the electronic structures of FePc molecules in onemonolayer FePc/Au(111) system are perturbed significantly, while the electronic structures of FePc molecules in the second monolayer in two-monolayer FePc/Au(111) system remain almost unchanged due to the screening of the buffer layer on Au(111).

Electric dipolar interaction assisted growth of single crystalline organic thin films

We report on a forest-like-to-desert-like pattern evolution in the growth of an organic thin film observed by using an atomic force microscope. We use a modified diffusion limited aggregation model to simulate the growth process and are able to reproduce the experimental patterns. The energy of electric dipole interaction is calculated and determined to be the driving force for the pattern formation and evolution. Based on these results, single crystalline films are obtained by enhancing the electric dipole interaction while limiting effects of other growth parameters.