Yu Jing

University of Leipzig · Wilhelm Ostwald Institut of Physical and Theoretical Chemistry

Here we discuss, based on first-principles calculations, two-dimensional (2D) kagome lattices composed of polymerized hetero-triangulene units, planar molecules with D3h point group containing a B, C or N center atom and CH2, O or CO bridges. We explore the design principles for a functional lattice made of 2D polymers, which involves control of π-...

On the basis of first principles calculations, we propose Pd3P2S8 monolayer and bilayer, two-dimensional semiconductors whose layered bulk parent crystals are experimentally reported, as promising photocatalysts for solar-driven oxygen evolution reaction. The monolayer is kinetically and thermodynamically stable and shows a small cleavage energy of...

In two dimensions, 11 lattice types are mathematically possible, the Kepler nets, but nature offers only few of them in dense crystals. Two-dimensional covalent organic frameworks (2D COFs) offer to overcome this limitation and to provide nets that are to date only possible as photonic lattices or atom-by-atom engineered surface structures. Here we...

On grounds of first principles calculations we propose two-dimensional semiconductors, ultrathin mono-, bi- and trilayers of PdPX (X = S, Se), as photocatalysts with band gaps suitable for harvesting the visible part of the solar spectrum and band edge energies matching the electrochemical potentials required for water splitting reaction. Layered b...

Monolayer transition metal dichalcogenides (TMDC) grown by chemical vapor deposition (CVD) are plagued by a significantly lower optical quality compared to exfoliated TMDC. In this work we show that the optical quality of CVD-grown MoSe$_2$ is completely recovered if the material is sandwiched in MoS$_2$/MoSe$_2$/MoS$_2$ trilayer van der Waals hete...

In all known Group 5 transition-metal dichalcogenide monolayers (MLs), the metal centers carry a spin, and their ground-state phases are either metallic or semiconducting with indirect band gaps. Here, on grounds of first-principles calculations, we report that the Haeckelite polytypes 1S-NbX2 (X=S, Se, Te) are diamagnetic direct-band-gap semicondu...

In allen bekannten Dichalkogenid-Monolagen (ML) von Übergangsmetallen der Gruppe 5 haben die Metallzentren einen Spin, und ihre Grundzustandsphasen sind entweder metallisch oder halbleitend mit indirekter Bandlücke. Auf Grundlage von Berechnungen aus ersten Prinzipien berichten wir hier über die Haeckelit-Polytypen 1S-NbX2 (X=S, Se, Te). Diese sind...

Here, we report by first-principles calculations one new stable 2D Dirac material, Ta2Se3 monolayer. For this system, stable layered bulk phase exists, and exfoliation should be possible. Ta2Se3 monolayer is demonstrated to support two Dirac points close to the Fermi level, achieving the exotic 2D double Dirac semimetal. And like 2D single Dirac an...

Developing earth-abundant and active electrocatalysts for the oxygen evolution reaction (OER) as replacements for conventional noble metal catalysts is of scientific and technological importance for achieving cost-effective and efficient conversion and storage of renewable energy. However, most of the promising candidates thus far are exclusively m...

We propose a two-dimensional crystal which possesses low indirect band gaps of 0.55 eV (monolayer) and 0.43 eV (bilayer) and high carrier mobilities similar to those of phosphorene: GeP3. GeP3 has a stable three-dimensional layered bulk counterpart which is metallic and is known from experiment since 1970. It has a small cleavage energy, which sugg...

Supplementary

Recently, a series of two-dimensional MPS3 (M = Fe, Mn, Ni, Cd, Zn) and MPSe3 (M = Fe, Mn) nanosheets have been prepared in experiments. Density functional theory computations reveal that these 2D monolayers could also be obtained in experiments by exfoliating the corresponding bulk. By using hybrid density functional computations, we investigated...

First-principles computations were performed to investigate the catalytic oxidation of CO on Ti-anchored Ti2CO2 monolayer, a typical MXene. Ti2CO2 monolayer could prevent the formation of Ti clusters. Both Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms were considered, and the results manifest that Ti-anchored Ti2CO2 monolayer exhibits v...

The cover image, by Zhen Zhou et al., is based on the overview Phosphorene: What Can We Know from Computations?, DOI 10.1002/wcms.1234 image

Recently, a new polymorph of the highly energetic phase β-CuN3 has been synthesized. Via hybrid density functional computations, we investigated the structural, electronic and optical properties of β-CuN3 bulk and layers. Due to the quantum confinement effect, the band gap of the monolayer (2.39 eV) is larger than that of the bulk (2.23 eV). The la...

On basis of Herd-Scuseria-Emzerhof hybrid functional (HSE06) within the framework of density functional theory (DFT), we have computationally explored the intrinsic electronic and optical properties of two-dimensional (2D) methyl-terminated germanene (GeCH3). GeCH3 monolayer possesses an opportune direct band gap of 1.76 eV, which can be effectivel...

The past year has witnessed the fast growth of investigations on monolayer and few‐layer black phosphorous, termed as ‘phosphorene.’ The intrinsic mechanical, electronic, thermal, and optical properties of phosphorene, which have mainly been revealed by computations, endow it with significant potential applications to the fields of electronics, opt...

MXene, a new kind of two-dimensional (2D) materials, has unique combination of excellent physical and chemical properties. Via computations on density functional theory and deformation potential theory, we investigated the electronic structure and predicted the carrier mobility of Ti 2 CO 2 (a typical MXene) monolayer and nanoribbons. Ti 2 CO 2 mon...

The interaction between C3N4 and three kinds of complex hydrides, LiAlH4, LiBH4, and NaAlH4, was investigated through density functional theory (DFT) computations. The adsorption of LiAlH4, LiBH4, and NaAlH4 is much stronger on C3N4 than other traditional carbon materials, such as graphene, carbon nanotubes, and fullerenes. Such strong interaction...

Li–O2 batteries have been a subject of extensive studies in the past few decades. However, the oxygen reduction reaction (ORR) mechanism is still unclear on air cathodes and needs to be concretely explored. In this work, by means of density functional theory computations, we systematically investigated the ORR and initial Li2O2 nucleation processes...

Systematical computations on the density functional theory were performed to investigate the adsorption of three typical organic molecules, tetracyanoquinodimethane (TCNQ), tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF), on the surface of phosphorene monolayers and thicker layers. There exist considerable charge transfer and strong non-cova...

Density functional theory computations were performed to investigate the adsorption of four organic molecules, including tetracyanoquinodimethane (TCNQ), tetracyanoethylene (TCNE), tetrathiafulvalene (TTF) and benzyl viologen (BV) on the basal plane of MoS2 monolayer (MoS2ML). There mainly exist non-covalent weak interactions between these organic...

In recent years, two-dimensional (2D) materials, including graphene and inorganic graphene analogs (IGAs), have been the subject of intensive studies due to their novel chemical and physical properties. With apparent high surface-to-volume ratio, 2D materials are promising electrode candidates for lithium ion batteries (LIBs). Compared with three-d...

As substitutions for transition metal oxides (MOs) for lithium storage, transition metal carbonates (MCO3) have been attracting more and more attentions in recent years. Is MCO3 better than MOs for lithium storage? To answer this question, monodispersed CoCO3 and CoO micron-spindles with comparable structures were synthesized in this work and inves...

By means of density functional theory computations, we systematically investigated the adsorption and diffusion of lithium on the recently synthesized VS2 monolayer, in comparison with MoS2 monolayer and graphite. Intrinsically metallic, VS2 monolayer has a higher theoretical capacity (466 mAh/g), a lower or similar Li diffusion barrier as compared...

Molybdenum trioxide (MoO3) was prepared and further coated with carbon by using malic acid as carbon source through hydrothermal treatment. The obtained MoO3 consisting of numerous nanofibers (50~80 nm in diameter), was identified with mesoporous characteristics, and then modified with well-proportioned carbon layers of ~10 nm in thickness. The ele...

Nanomaterials have some disadvantages in application as Li ion battery materials, such as low density, poor electronic conductivity and high risk of surface side reactions. In recent years, materials with core-shell nanostructures, which was initially a common concept in semiconductors, have been introduced to the field of Li ion batteries in order...