arXiv subjects

Feng Hao

Publications and source records attributed to Feng Hao.

43 records · Page 3Linked to original sources

arXiv2017

Predicting a Two-dimensional P2S3 Monolayer: A Global Minimum Structure

Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio molecular dynamics simulations. This 2D crystalline phase of P2S3 corresponds to the global minimum in the Born-Oppenheimer surface of the phosphorus sulfide monolayers with 2:3 stoichiometries. It is a wide band gap (4.55 eV) semiconductor with P-S σ bonds. The electronic properties of P2S3 structure can be modulated by stacking into multilayer P2S3 structures, forming P2S3 nanoribbons or rolling into P2S3 nanotubes, expanding its potential applications for the emerging field of 2D electronics.

cond-mat.mtrl-sci↗

arXiv2017

The catalytic effect of water in basic hydrolysis of CO$_3{}^{2_-}$ in hydrated clusters

The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative humidity. The hydrolysis of CO32- with n = 1-8 water molecules is investigated by ab initio method. For n = 1-5 water molecules, all the reactants follow a stepwise pathway to the transition state. For n = 6-8 water molecules, all the reactants undergo a direct proton transfer to the transition state with overall lower activation free energy. The activation free energy of the reaction is dramatically reduced from 10.4 to 2.4 kcal/mol as the number of water molecules increases from 1 to 6. Meanwhile, the degree of the hydrolysis of CO32- is significantly increased compared to the bulk water solution scenario. The incomplete hydration shells facilitate the hydrolysis of CO32- with few water molecules (especially for n = 6) to be not only thermodynamically favorable but also kinetically favorable. This discovery provides valuable insights for designing efficient sorbents including that for CO2 air capture.

physics.atm-clus↗

arXiv2017

A micrometer-thick oxide film with high thermoelectric performance at temperature ranging from 20-400 K

Thermoelectric (TE) materials achieve localised conversion between thermal and electric energies, and the conversion efficiency is determined by a figure of merit zT. Up to date, two-dimensional electron gas (2DEG) related TE materials hold the records for zT near room-temperature. A sharp increase in zT up to ~2.0 was observed previously for superlattice materials such as PbSeTe, Bi2Te3/Sb2Te3 and SrNb0.2Ti0.8O3/SrTiO3, when the thicknesses of these TE materials were spatially confine within sub-nanometre scale. The two-dimensional confinement of carriers enlarges the density of states near the Fermi energy3-6 and triggers electron phonon coupling. This overcomes the conventional σ-S trade-off to more independently improve S, and thereby further increases thermoelectric power factors (PF=S2σ). Nevertheless, practical applications of the present 2DEG materials for high power energy conversions are impeded by the prerequisite of spatial confinement, as the amount of TE material is insufficient. Here, we report similar TE properties to 2DEGs but achieved in SrNb0.2Ti0.8O3 films with thickness within sub-micrometer scale by regulating interfacial and lattice polarizations. High power factor (up to 103 μWcm-1K-2) and zT value (up to 1.6) were observed for the film materials near room-temperature and below. Even reckon in the thickness of the substrate, an integrated power factor of both film and substrate approaching to be 102 μWcm-1K-2 was achieved in a 2 μm-thick SrNb0.2Ti0.8O3 film grown on a 100 μm-thick SrTiO3 substrate. The dependence of high TE performances on size-confinement is reduced by ~103 compared to the conventional 2DEG-related TE materials. As-grown oxide films are less toxic and not dependent on large amounts of heavy elements, potentially paving the way towards applications in localised refrigeration and electric power generations.

cond-mat.mtrl-sci↗

arXiv2016

Prediction of a Two-dimensional Sulfur Nitride (S3N2) Solid for Nanoscale Optoelectronic Applications

Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly restricted their optoelectronic applications in blue and ultraviolet range of the spectrum. Here, we propose a new stable sulfur nitride (S3N2) 2D crystal that is a covalent network composed solely of S-N σ bonds. S3N2 crystal is dynamically stable as confirmed by the computed phonon spectrum and ab initio molecular dynamics simulations in the NPT ensemble. Hybrid density functional calculations show that 2D S3N2 crystal is a wide, direct band-gap (3.17 eV) semiconductor with good hole mobility. These fascinating electronic properties could pave the way for its optoelectronic applications such as blue or ultra-violet light-emitting diodes (LEDs) and photodetectors.

cond-mat.mtrl-sci↗

arXiv2016

Prediction of a Two-dimensional Phosphorus Nitride Monolayer

Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new two-dimensional phosphorus nitride (PN) structure that is stable well above the room temperature, due to its extremely high cohesive energy. Unlike phosphorene, PN structure is resistant to high temperature oxidation. The structure is predicted to be a semiconductor with a wide, indirect band gap of 2.64 eV. More interestingly, the phosphorus nitride monolayer experiences an indirect-to-direct band-gap transition at a relatively small tensile strain. Such dramatic transformation in the electronic structure combined with structural stability and oxidation resistance at high temperature could pave the way for exciting innovations in high-speed ultrathin transistors, power electronic modules, ultra-high efficiency LEDs and semiconductor lasers.

cond-mat.mes-hall↗

arXiv2016

TouchSignatures: Identification of User Touch Actions and PINs Based on Mobile Sensor Data via JavaScript

Conforming to W3C specifications, mobile web browsers allow JavaScript code in a web page to access motion and orientation sensor data without the user's permission. The associated risks to user security and privacy are however not considered in W3C specifications. In this work, for the first time, we show how user security can be compromised using these sensor data via browser, despite that the data rate is 3 to 5 times slower than what is available in app. We examine multiple popular browsers on Android and iOS platforms and study their policies in granting permissions to JavaScript code with respect to access to motion and orientation sensor data. Based on our observations, we identify multiple vulnerabilities, and propose TouchSignatures which implements an attack where malicious JavaScript code on an attack tab listens to such sensor data measurements. Based on these streams, TouchSignatures is able to distinguish the user's touch actions (i.e., tap, scroll, hold, and zoom) and her PINs, allowing a remote website to learn the client-side user activities. We demonstrate the practicality of this attack by collecting data from real users and reporting high success rates using our proof-of-concept implementations. We also present a set of potential solutions to address the vulnerabilities. The W3C community and major mobile browser vendors including Mozilla, Google, Apple and Opera have acknowledge our work and are implementing some of our proposed countermeasures.

cs.CR↗

arXiv2016

Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes

Using molecular dynamics (MD) simulations, we explore the structural stability and mechanical integrity of phosphorene nanotubes (PNTs), where the intrinsic strain in the tubular PNT structure plays an important role. It is proposed that the atomic structure of larger-diameter armchair PNTs (armPNTs) can remain stable at higher temperature, but the high intrinsic strain in the hoop direction renders zigzag PNTs (zigPNTs) less favorable. The mechanical properties of PNTs, including the Young's modulus and fracture strength, are sensitive to the diameter, showing a size dependence. A simple model is proposed to express the Young's modulus as a function of the intrinsic axial strain which in turns depends on the diameter of PNTs. In addition, the compressive buckling of armPNTs is length-dependent, whose instability modes transit from column buckling to shell buckling are observed as the ratio of diameter/length increases.

cond-mat.mtrl-sci↗