arXiv subjects

Zhen Zhu

Publications and source records attributed to Zhen Zhu.

83 records · Page 5Linked to original sources

arXiv2014

High stability of faceted nanotubes and fullerenes of multi-phase layered phosphorus: A computational study

We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that these phases may form very stable, non-planar joints. Unlike fullerenes and nanotubes obtained by deforming a single-phase planar monolayer at substantial energy penalty, we find faceted fullerenes and nanotubes to be nearly as stable as the planar single-phase monolayers. The resulting rich variety of polymorphs allows to tune the electronic properties of phosphorene nanotubes (PNTs) and fullerenes not only by the chiral index, but also by the combination of different phosphorene phases. In selected PNTs, a metal-insulator transition may be induced by strain or changing the number of walls.

cond-mat.mtrl-sci↗

arXiv2014

Unusual Electronic Structure of Few-Layer Grey Arsenic: A Computational Study

We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that depends sensitively on the number of layers, in-layer strain, layer stacking and inter-layer spacing. A metal-semiconductor transition can be introduced by changing the number of layers or the in-layer strain. We interpret this transition by an abrupt change in the spatial distribution of electronic states near the top of the valence band.

cond-mat.mes-hall↗

arXiv2014

Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study

Based on {\em ab initio} density functional calculations, we propose $γ$-P and $δ$-P as two additional stable structural phases of layered phosphorus besides the layered $α$-P (black) and $β$-P (blue) phosphorus allotropes. Monolayers of some of these allotropes have a wide band gap, whereas others, including $γ$-P, show a metal-insulator transition caused by in-layer strain or changing the number of layers. An unforeseen benefit is the possibility to connect different structural phases at no energy cost. This becomes particularly valuable in assembling heterostructures with well-defined metallic and semiconducting regions in one contiguous layer.

cond-mat.mtrl-sci↗

arXiv2014

World Input-Output Network

Economic systems, traditionally analyzed as almost independent national systems, are increasingly connected on a global scale. Only recently becoming available, the World Input-Output Database (WIOD) is one of the first efforts to construct the multi-regional input-output (MRIO) tables at the global level. By viewing the world input-output system as an interdependent network where the nodes are the individual industries in different economies and the edges are the monetary goods flows between industries, we study the network properties of the so-called world input-output network (WION) and document its evolution over time. We are able to quantify not only some global network properties such as assortativity, clustering coefficient, and degree and strength distributions, but also its subgraph structure and dynamics by using community detection techniques. Over time, we detect a marked increase in cross-country connectivity of the production system, only temporarily interrupted by the 2008-2009 crisis. Moreover, we find a growing input-output regional community in Europe led by Germany and the rise of China in the global production system. Finally, we use the network-based PageRank centrality and community coreness measure to identify the key industries and economies in the WION and the results are different from the one obtained by the traditional final-demand-weighted backward linkage measure.

physics.soc-ph↗

arXiv2014

Spontaneous graphitization of ultrathin cubic structures: A computational study

Results based on {\em ab initio} density functional calculations indicate a general graphitization tendency in ultrathin slabs of cubic diamond, boron nitride, and many other cubic structures including rocksalt. Whereas such compounds often show an energy preference for cubic rather than layered atomic arrangements in the bulk, the surface energy of layered systems is commonly lower than that of their cubic counterparts. We determine the critical slab thickness for a range of systems, below which a spontaneous conversion from a cubic to a layered graphitic structure occurs, driven by surface energy reduction in surface-dominated structures.

cond-mat.mtrl-sci↗

arXiv2014

The Rise of China in the International Trade Network: A Community Core Detection Approach

Theory of complex networks proved successful in the description of a variety of static networks ranging from biology to computer and social sciences and to economics and finance. Here we use network models to describe the evolution of a particular economic system, namely the International Trade Network (ITN). Previous studies often assume that globalization and regionalization in international trade are contradictory to each other. We re-examine the relationship between globalization and regionalization by viewing the international trade system as an interdependent complex network. We use the modularity optimization method to detect communities and community cores in the ITN during the years 1995-2011. We find rich dynamics over time both inter- and intra-communities. Most importantly, we have a multilevel description of the evolution where the global dynamics (i.e., communities disappear or reemerge) tend to be correlated with the regional dynamics (i.e., community core changes between community members). In particular, the Asia-Oceania community disappeared and reemerged over time along with a switch in leadership from Japan to China. Moreover, simulation results show that the global dynamics can be generated by a preferential attachment mechanism both inter- and intra-communities.

physics.soc-ph↗

arXiv2014

Semiconducting layered blue phosphorus: A computational study

We investigate a previously unknown phase of phosphorus that shares its layered structure and high stability with the black phosphorus allotrope. We find the in-plane hexagonal structure and bulk layer stacking of this structure, which we call `blue phosphorus', to be related to graphite. Unlike graphite and black phosphorus, blue phosphorus displays a wide fundamental band gap and should exfoliate easily to form quasi-2D structures suitable for electronic applications. We study a likely transformation pathway from black to blue phosphorus and discuss possible ways to synthesize the new structure.

cond-mat.mtrl-sci↗

arXiv2014

Topologically protected conduction state at carbon foam surfaces:An ab-initio study

We report results of \textit{ab initio} electronic structure and quantum conductance calculations indicating the emergence of conduction at the surface of semiconducting carbon foams. Occurrence of new conduction states is intimately linked to the topology of the surface and not limited to foams of elemental carbon. Our interpretation based on rehybridization theory indicates that conduction in the foam derives from first- and second-neighbor interactions between $p_\|$ orbitals lying in the surface plane, which are related to $p_\perp$ orbitals of graphene. The topologically protected conducting state occurs on bare and hydrogen-terminated foam surfaces and is thus unrelated to dangling bonds. Our results for carbon foam indicate that the conductance behavior may be further significantly modified by surface patterning.

cond-mat.mtrl-sci↗

arXiv2014

Phosphorene: A New 2D Material with High Carrier Mobility

Preceding the current interest in layered materials for electronic applications, research in the 1960's found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer phosphorene, as a new 2D p-type material. Same as graphene and MoS2, phosphorene is flexible and can be mechanically exfoliated. We find phosphorene to be stable and, unlike graphene, to have an inherent, direct and appreciable band-gap that depends on the number of layers. Our transport studies indicate a carrier mobility that reflects its structural anisotropy and is superior to MoS2. At room temperature, our phosphorene field-effect transistors with 1.0 um channel length display a high on-current of 194 mA/mm, a high hole field-effect mobility of 286 cm2/Vs, and an on/off ratio up to 1E4. We demonstrate the possibility of phosphorene integration by constructing the first 2D CMOS inverter of phosphorene PMOS and MoS2 NMOS transistors.

cond-mat.mes-hall↗

arXiv2013

Optimizing electronic structure and quantum transport at the graphene-Si(111) interface: An ab-initio density-functional study

We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by forming a wavy structure consisting of free-standing conductive ridges that are connected by ribbon-shaped regions of graphene, which bond covalently to the substrate. We perform quantum transport calculations for different geometries to study changes in the transport properties of graphene introduced by the wavy structure and bonding to the Si substrate. Our results suggest that wavy graphene combines high mobility along the ridges with efficient carrier injection into Si in the contact regions.

cond-mat.mtrl-sci↗

arXiv2012

Formation and Stability of Cellular Carbon Foam Structures:An {\em Ab Initio} Study

We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as bundles of carbon nanotubes fused to a rigid contiguous 3D honeycomb structure that can be compressed more easily by reducing the symmetry of the honeycombs. The foam may accommodate the same type of defects as graphene, and its surface may be be stabilized by terminating caps. We postulate that the foam may form under non-equilibrium conditions near grain boundaries of a carbon-saturated metal surface.

cond-mat.mtrl-sci↗