Sheng-Yi Xie

Two-dimensional transition metal honeycomb realized: Hf on Ir(111).

Two-dimensional (2D) honeycomb systems made of elements with d electrons are rare. Here, we report the fabrication of a transition metal (TM) 2D layer, namely, hafnium crystalline layers on Ir(111). Experimental characterization reveals that the Hf layer has its own honeycomb lattice, morphologically identical to graphene. First-principles calculations provide evidence for directional bonding between adjacent Hf atoms, analogous to carbon atoms in graphene. Calculations further suggest that the freestanding Hf honeycomb could be ferromagnetic with magnetic moment μ/Hf = 1.46 μ(B). The realization and investigation of TM honeycomb layers extend the scope of 2D structures and could bring about novel properties for technological applications.

Possible n/p-type conductivity of two-dimensional graphene oxide by boron and nitrogen doping: Evaluated via constrained excitation

As the first-principles calculations using the supercell approximation give widely scattered results in a two-dimensional charged system, making the evaluation of defect ionization energy difficult, here an alternative constrained excitation is applied to overcome this problem for defect analysis. As an example in graphene oxide with 50% oxygen coverage (according to the popular epoxy-chain-plus-hydroxyl-chain model), the structures, stabilities, and electronic properties of nitrogen and boron dopants are investigated. Generally, boron prefers to replace carbon in the sp3 region as an acceptor while nitrogen has a tendency to substitute the sp2 carbon close to the boundary between the sp2 region and the sp3 region as a donor. Their ionization energies are 0.24–0.42 eV for boron and 0.32–0.67 eV for nitrogen. However, a special case of nitrogen doped in the boundary-sp3 carbon can change to be an acceptor with the assistance of its neighboring (epoxy) oxygen “Lift-off,” leading to the shallowest ionization...

Slide fastener reduction of graphene-oxide edges by calcium: insight from ab initio molecular dynamics.

The reduction of graphene oxide can be used as a simple way to produce graphene on a large scale. However, the numerous edges produced by the oxidation of graphite seriously degrade the quality of the graphene and its carrier transport property. In this work, the reduction of oxygen-passivated graphene edges and the subsequent linking of separated graphene sheets by calcium are investigated by using first-principles calculations. The calculations show that calcium can effectively remove the oxygen groups from two adjacent edges. The joining point of the edges serves as the starting point of the reduction and facilitates the reaction. Once the oxygen groups are removed, the crack is sutured. If the joining point is lacking, it becomes difficult to zip the separated fragments. A general electron-reduction model and a random atom-reduction model are suggested for these two situations. The present study sheds light on the reduction of graphene-oxide edges by using reactive metals to give large-sized graphene through a simple chemical reaction.

Improved NO 2 Gas Sensing Properties of Graphene Oxide Reduced by Two-beam-laser Interference

We report on the fabrication of a NO2 gas sensor from room-temperature reduction of graphene oxide(GO) via two-beam-laser interference (TBLI). The method of TBLI gives the distribution of periodic dissociation energies for oxygen functional groups, which are capable to reduce the graphene oxide to hierarchical graphene nanostructures, which holds great promise for gaseous molecular adsorption. The fabricated reduced graphene oxide(RGO) sensor enhanced sensing response in NO2 and accelerated response/recovery rates. It is seen that, for 20 ppm NO2, the response (Ra/Rg) of the sensor based on RGO hierarchical nanostructures is 1.27, which is higher than that of GO (1.06) and thermal reduced RGO (1.04). The response time and recovery time of the sensor based on laser reduced RGO are 10 s and 7 s, which are much shorter than those of GO (34 s and 45 s), indicating that the sensing performances for NO2 sensor at room temperature have been enhanced by introduction of nanostructures. This mask-free and large-area approach to the production of hierarchical graphene micro-nanostructures, could lead to the implementation of future graphene-based sensors.

Exploring long-wave infrared transmitting materials with AxBy form: First-principles gene-like studies.

Long-wave infrared (8–12 μm) transmitting materials play critical roles in space science and electronic science. However, the paradox between their mechanical strength and infrared transmitting performance seriously prohibits their applications in harsh external environment. From the experimental view, searching a good window material compatible with both properties is a vast trail-and-error engineering project, which is not readily achieved efficiently. In this work, we propose a very simple and efficient method to explore potential infrared window materials with suitable mechanical property by first-principles gene-like searching. Two hundred and fifty-three potential materials are evaluated to find their bulk modulus (for mechanical performance) and phonon vibrational frequency (for optical performance). Seven new potential candidates are selected, namely TiSe, TiS, MgS, CdF2, HgF2, CdO, and SrO. Especially, the performances of TiS and CdF2 can be comparable to that of the most popular commercial ZnS at high temperature. Finally, we propose possible ranges of infrared transmission for halogen, chalcogen and nitrogen compounds respectively to guide further exploration. The present strategy to explore IR window materials can significantly speed up the new development progress. The same idea can be used for other material rapid searching towards special functions and applications.