Binary pentagonal auxetic materials for photocatalysis and energy storage with outstanding performances

Nanoscale ◽  
2022 ◽  
Author(s):  
Zishuang Cheng ◽  
Xiaoming Zhang ◽  
Hui Zhang ◽  
Heyan Liu ◽  
Xiao Yu ◽  
...  
Keyword(s):  
Energy Storage ◽  
Physical Properties ◽  
First Principles ◽  
Two Dimensional ◽  
Structured Materials ◽  
Auxetic Materials

Since the discovery of penta-graphene, two-dimensional (2-D) pentagonal-structured materials have been highly expected for desirable performance because of their unique structures and accompanied physical properties. Hence, based on the first-principles...

Energy storage properties of a two-dimensional TiB4 monolayer

2019 ◽  
Vol 21 (24) ◽  
pp. 13151-13156 ◽  
Author(s):  
Zhiyang Liu ◽  
Erdong Wu ◽  
Jiangxu Li ◽  
Shi Liu
Keyword(s):  
Energy Storage ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Energy Storage Properties ◽  
Storage Properties

Based on first-principles calculations, we investigated the adsorptive behaviors of hydrogen and methane on novel TiB4 sheets.

A 2D ferromagnetic semiconductor in monolayer Cr-trihalide and its Janus structures

2018 ◽  
Vol 20 (33) ◽  
pp. 21755-21763 ◽  
Author(s):  
Mohammed Moaied ◽  
Jiyoul Lee ◽  
Jisang Hong
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
Ferromagnetic Semiconductor ◽  
Two Dimensional ◽  
First Principles Calculations

Using first principles calculations, we explored the physical properties of two-dimensional (2D) Cr-trihalide X3–Cr2–X3 or CrX3 (X = Cl, Br, I) and its Janus monolayers X3–Cr2–Y3 (X and Y = Cl, Br, I) where X ≠ Y.

Improved thermoelectric properties of WS2-WSe2 phononic crystals: insights from first-principles calculations

Nanoscale ◽  
2021 ◽  
Author(s):  
Dan Han ◽  
Xiaoheng Yang ◽  
Mu Du ◽  
Gongming Xin ◽  
Jingchao Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Physical Properties ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Phononic Crystals ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
First Principles Calculations

Recently, two-dimensional transition metal dichalcogenide (TMDC) monolayers have stirred much attention owing to their excellent physical properties. In the present study, we systematically investigate the thermoelectric properties of different WS2-WSe2...

Effects of adatom and gas molecule adsorption on the physical properties of tellurene: a first principles investigation

2018 ◽  
Vol 20 (6) ◽  
pp. 4058-4066 ◽  
Author(s):  
Xiao Hua Wang ◽  
Da Wei Wang ◽  
Ai Jun Yang ◽  
Nikhil Koratkar ◽  
Ji Feng Chu ◽  
...  
Keyword(s):  
Physical Properties ◽  
Experimental Work ◽  
First Principles ◽  
2D Materials ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Molecule Adsorption ◽  
Gas Molecule

Tellurene is a new member of the two-dimensional (2D) materials’ family, whose existence has been recently confirmed by first principles calculation and experimental work.

scholarly journals Synthetic accessibility and stability rules of NASICONs

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Bin Ouyang ◽  
Jingyang Wang ◽  
Tanjin He ◽  
Christopher J. Bartel ◽  
Haoyan Huo ◽  
...  
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
New Materials ◽  
Reasonable Accuracy ◽  
Predictive Capability ◽  
Structured Materials ◽  
Synthetic Accessibility ◽  
Madelung Energy ◽  
Bond Topology ◽  
The Stability

AbstractIn this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 potential NASICON phases, we have developed guiding stability rules of NASICON and validated the ab initio predictive capability through the synthesis of six attempted materials, five of which were successful. A simple two-dimensional descriptor for predicting NASICON stability was extracted with sure independence screening and machine learned ranking, which classifies NASICON phases in terms of their synthetic accessibility. This machine-learned tolerance factor is based on the Na content, elemental radii and electronegativities, and the Madelung energy and can offer reasonable accuracy for separating stable and unstable NASICONs. This work will not only provide tools to understand the synthetic accessibility of NASICON-type materials, but also demonstrates an efficient paradigm for discovering new materials with complicated composition and atomic structure.

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

Recent Advances and Need of Green Synthesis in Two-Dimensional Materials for Energy Conversion and Storage Applications

2021 ◽  
Vol 16 ◽  
Author(s):  
Joice Sophia Ponraj ◽  
Muniraj Vignesh Narayanan ◽  
Ranjith Kumar Dharman ◽  
Valanarasu Santiyagu ◽  
Ramalingam Gopal ◽  
...  
Keyword(s):  
Energy Storage ◽  
Green Synthesis ◽  
2D Materials ◽  
Synthesis Method ◽  
Energy Storage And Conversion ◽  
Two Dimensional ◽  
Severe Problem ◽  
Energy Conversion And Storage ◽  
Energy Application ◽  
The Impact

: Increasing energy crisis across the globe requires immediate solutions. Two-dimensional (2D) materials are in great significance because of its application in energy storage and conversion devices but the production process significantly impacts the environment thereby posing a severe problem in the field of pollution control. Green synthesis method provides an eminent way of reduction in pollutants. This article reviews the importance of green synthesis in the energy application sector. The focus of 2D materials like graphene, MoS2, VS2 in energy storage and conversion devices are emphasized based on supporting recent reports. The emerging Li-ion batteries are widely reviewed along with their promising alternatives like Zn, Na, Mg batteries and are featured in detail. The impact of green methods in the energy application field are outlined. Moreover, future outlook in the energy sector is envisioned by proposing an increase in 2D elemental materials research.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Two-dimensional topological insulators exfoliated from Na3Bi-like Dirac semimetals

2021 ◽  
Author(s):  
Xiaoqiu Guo ◽  
Ruixin Yu ◽  
Jingwen Jiang ◽  
Zhuang Ma ◽  
Xiuwen Zhang
Keyword(s):  
Physical Properties ◽  
Epitaxial Growth ◽  
Topological Insulators ◽  
2D Materials ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Dirac Semimetals

Topological insulation is widely predicted in two-dimensional (2D) materials realized by epitaxial growth or van der Waals (vdW) exfoliation. Such 2D topological insulators (TI’s) host many interesting physical properties such...

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