We systematically investigate a novel two-dimensional nanomaterial, phosphorene, as an anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and diffusion barriers on monolayer phosphorene. examine main trends in electronic structure mechanical properties function of concentration. find favorable Na-phosphorene interaction with high theoretical storage capacity. that undergoes semiconductor-metal transition at Our results...

Single- or few-layer phosphorene is a novel two-dimensional direct-bandgap nanomaterial. Based on first-principles calculations, we present systematic study the binding energy, geometry, magnetic moment and electronic structure of 20 different adatoms adsorbed phosphorene. The cover wide range valences, including s p valence metals, 3d transition noble semiconductors, hydrogen oxygen. We find that produce rich diversity structural, properties. Our work demonstrates forms strong bonds with...

We present a computational study on novel class of single-layer materials.

By means of density functional theory, we systematically investigate the insertion and diffusion Na Li in layered Si materials (polysilane H-passivated silicene), comparison with bulk Si. It is found that binding mobility can be significantly facilitated structures. In contrast to bulk, where energetically unfavorable, storage achieved polysilane silicene. The energy barrier for reduced from 1.06 eV 0.41 polysilane. improvements energetics activation are attributed large surface area...

We investigate and compare main vanadium oxide phases for Li, Na, Mg Al-ion batteries.

First-principles density functional theory calculations are employed to investigate novel ultrathin silicon nanosheets (SiNSs) for their potential application as the anode material Li-ion batteries. We find that Li has a higher tendency bind on surface of SiNS rather than penetrating through inside. The binding energies show strong dependence thickness nanosheets. results suggest insertion/deinsertion can be controlled by using different thickness. More importantly, we there is large...

Bandgap engineering of atomically thin 2D crystals is critical for their applications in nanoelectronics, optoelectronics, and photonics. Here, we report a simple but rather unexpected approach bandgap muscovite-type mica nanosheets (KAl3Si3O10(OH)2) via controlled molecular thickness. Through density functional calculations, analyze electronic structures develop general picture tunable narrowing induced by From conducting atomic force microscopy, observe an abnormal nanosheets, contrary to...

Single-layer borophene is a novel 2D material which combines high strength, light weight and metallicity. Using first-principles calculations, we systematically investigate the defect formation surface reactivity in three major polymorphs (α, β triangular). We find that β-B generally most reactive form, while α-B least reactive. In particular, there more than 1.5 eV difference substitutional energies for typical dopants polymorphs. Single vacancy defects can be created quite easily all...

Vanadium oxides are among the most promising materials that can be used as electrodes in rechargeable metal-ion batteries. In this work, we systematically investigate thermodynamic, electronic and kinetic properties associated with insertion of Li, Mg Al atoms rutile VO2. Using first-principles calculations, study structural evolution voltage curves LixVO2, MgxVO2 AlxVO2 (0<x<1) compounds. The calculated lithium intercalation starts at 3.50 V for single-atom decreases to 2.23 full...

Abstract We have realized a p-type-like conduction in initially n-type SnO 2 nanowires grown using vapor-liquid-solid method. The transition was achieved by irradiating with high-energy electron beam, without intentional chemical doping. were irradiated at doses of 50 and 150 kGy then used to fabricate NO gas sensors, which exhibited p-type conductivities, respectively. tuneability the behavior is assumed be governed formation tin vacancies (under beam irradiation), because it only possible...

Using Born–Oppenheimer molecular dynamics simulations and “static” density functional theory calculations, reconstructions of the (001) α-quartz surface are studied in detail.

We computationally screen several sulfur-based materials with a spinel crystal structure as potential Al and Mg insertion hosts for Al- Mg-ion batteries. evaluate the effect of transition-metal substitution (TM = Ti, Cr, Mn, Fe, Co, Ni) on key properties determining electrode performance. systematically calculate thermodynamic stability, average voltage, binding energy, volume expansion, Al/Mg diffusion all compounds. The results suggest that Ni-based shows relatively high voltage low...

A new deep acceptor state is identified by density functional theory calculations and physically activated an Au ion implantation technique to overcome the high energy barriers. And acceptor-compensated charge transport mechanism that controls chemical sensing performance of Au-implanted SnO2 nanowires established. Subsequently, equation electrical resistance set up as a function thermal vibrations, structural defects (Au implantation), surface chemistry (1 ppm NO2) solute concentration. We...

The dielectric properties of amorphous SiO₂ and other polymorphs are linked by simple volume dependence.

Abstract We report a first‐principles investigation of Li adsorption and diffusion in single‐walled Si nanotubes (SWSiNTs) interest to Li‐ion battery anodes. calculate insertion characteristics SWSiNTs compare them with the respective ones carbon (CNTs) other silicon nanostructures. From our calculations, show higher reactivity toward adatoms than CNTs nanoclusters. Considering importance kinetics, we demonstrate that interior may serve as fast channel. The important advantage over their...

We use first-principles calculations to investigate the geometric structure, energetics and electronic properties of silicon cluster/carbon nanotube (Si/CNT) hybrid nanostructures with potential application as Li-ion battery anodes. The effects main components (i.e. Si cluster, CNT support linker) on system, such morphology, interfacial bonding structure have been systematically evaluated. After comparing several functional groups, it has shown that functionalization not only increases...

We report on the layer-dependent stability of muscovite-type two-dimensional (2D) mica nanosheets (KAl3Si3O10(OH)2). First-principles calculations with different layer thicknesses (n = 1, 2, and 3) reveal their stability; odd-numbered 2D are more stable than even-numbered ones, preferable layers originates from electronic effects. A core-shielding model is proposed a reasonable assumption, successfully proving instability nanosheets. Raman imaging supports that population predominant in...