Evolutionary structure prediction of two-dimensional IrB14: a promising gas sensor material

2018 ◽  
Vol 6 (21) ◽  
pp. 5803-5811 ◽  
Author(s):  
Jun Yu ◽  
Mohammad Khazaei ◽  
Naoto Umezawa ◽  
Junjie Wang
Keyword(s):  
Gas Sensor ◽  
Structure Prediction ◽  
Two Dimensional ◽  
Sensor Material ◽  
Nanoelectronic Devices ◽  
Potential Applications

Two-dimensional (2D) boron structures, in which boron atoms arrange in a 2D manner, have attracted great attention for their potential applications in nanoelectronic devices.

scholarly journals Motif based high-throughput structure prediction of superconducting monolayer titanium boride

2020 ◽  
Vol 22 (28) ◽  
pp. 16236-16243
Author(s):  
Ju-Song Yu ◽  
Ji-Hai Liao ◽  
Yu-Jun Zhao ◽  
Yin-Chang Zhao ◽  
Xiao-Bao Yang
Keyword(s):  
High Throughput ◽  
Structure Prediction ◽  
Titanium Boride ◽  
Two Dimensional ◽  
Nanoelectronic Devices ◽  
Potential Applications

Two-dimensional boron structures, due to their diverse properties, have attracted great attention because of their potential applications in nanoelectronic devices.

Tailorable multifunctionalities in ultrathin 2D Bi-based layered supercell structures

Nanoscale ◽  
2021 ◽  
Author(s):  
Zihao He ◽  
Xingyao Gao ◽  
Di Zhang ◽  
Ping Lu ◽  
Xuejing Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Ferromagnetic Behavior ◽  
Two Dimensional ◽  
Next Generation ◽  
Layered Oxide ◽  
Nanoelectronic Devices ◽  
Potential Applications ◽  
Metal Dichalcogenides

Two-dimensional (2D) materials with robust ferromagnetic behavior have attracted great interest because of their potential applications in next-generation nanoelectronic devices. Aside from graphene and transition metal dichalcogenides, Bi-based layered oxide...

Computational prediction of two-dimensional monolayer B6C2P2 by the global optimization method

2018 ◽  
Vol 32 (30) ◽  
pp. 1850370 ◽  
Author(s):  
Xi Fu ◽  
Jiyuan Guo ◽  
Liming Li
Keyword(s):  
Structure Prediction ◽  
Computational Prediction ◽  
Strain Ratio ◽  
Optimization Method ◽  
Two Dimensional ◽  
Crystal Structure Prediction ◽  
Global Optimization Method ◽  
Swarm Optimization ◽  
Potential Applications ◽  
Biaxial Tensile Stress

Exploring new two-dimensional (2D) materials is becoming a peculiarly important task due to their potential applications in future nanoelectronics and optoelectronics. In this paper, we propose a stable 2D monolayer B6C2P2 based on particle swarm optimization (PSO) methodology for crystal structure prediction. The monolayer B6C2P2 is an indirect semiconductor with the band gap of about 1.05 eV. We further find that under a biaxial tensile stress with its strain ratio altering from 6% to 9%, B6C2P2 can be transferred from an indirect semiconductor to a quasi-direct semiconductor. Moreover, it can be transferred to metal until the strain ratio goes up to 15%. These properties promote the monolayer B6C2P2 to be a potential 2D material for future applications in optoelectronic devices and nanodevices.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

Two dimensional MoS2 gas sensor to detect carbon monoxide (CO)

2021 ◽  
Author(s):  
Saurabh Rawat ◽  
Priyanka Bamola ◽  
Charu Dwivedi ◽  
Himani Sharma
Keyword(s):  
Carbon Monoxide ◽  
Gas Sensor ◽  
Two Dimensional

Two-Dimensional Conjugated Microporous Polymers Films: Fabrication Strategies and Potential Applications

2021 ◽  
Author(s):  
Juqing Liu ◽  
Zhengdong Liu ◽  
Yuhang Yin ◽  
Mustafa Eginligil ◽  
Laiyuan Wang ◽  
...  
Keyword(s):  
Two Dimensional ◽  
Microporous Polymers ◽  
The Past ◽  
Potential Applications ◽  
Conjugated Microporous Polymers

Two-dimensional conjugated microporous polymers (2D CMPs) are the sheet/film-like CMPs with amorphous, permanent porous and π-conjugated structures, which have attracted considerable attention over the past few years. Owing to the...

Electronic structure and photocatalytic band offset of few-layer GeP2

2017 ◽  
Vol 5 (42) ◽  
pp. 22146-22155 ◽  
Author(s):  
Fazel Shojaei ◽  
Jae Ryang Hahn ◽  
Hong Seok Kang
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Structure Prediction ◽  
Prediction Method ◽  
Group Iv ◽  
Band Offset ◽  
Two Dimensional ◽  
Crystal Structure Prediction ◽  
T Phase ◽  
Structure Prediction Method

Based on a sophisticated crystal structure prediction method, we propose two-dimensional (2D) GeP2in the tetragonal (T) phase never observed for other group IV–V compounds.

A facile method for preparation of porous nitrogen-doped Ti Ti3C2Tx MXene for highly responsive acetone detection at high temperature

2021 ◽  
pp. 2151043
Author(s):  
Zijing Wang ◽  
Fen Wang ◽  
Angga Hermawan ◽  
Jianfeng Zhu ◽  
Shu Yin
Keyword(s):  
Gas Sensor ◽  
Recovery Time ◽  
Gas Sensing ◽  
Three Dimensional ◽  
Gas Sensitivity ◽  
Nitrogen Doped ◽  
Dimensional Network ◽  
Potential Applications ◽  
Response And Recovery ◽  
Acetone Detection

Porous nitrogen-doped Ti3C2T[Formula: see text] MXene (N-TCT) with a three-dimensional network structure is synthesized via a simple sacrifice template method and then utilized as an acetone gas sensor. By introducing nitrogen atoms as heteroatoms into Ti3C2T[Formula: see text] nanosheets, some defects generate around the doped nitrogen atoms, which can greatly improve the surface hydrophilicity and adsorption capacity of Ti3C2T[Formula: see text] Mxene nanosheets. It resulted in the enhanced gas sensitivity, achieving a response value of about 36 ([Formula: see text]/[Formula: see text] × 100%) and excellent recovery time (9s) at 150[Formula: see text]C. Compared with the pure Ti3C2T[Formula: see text]-based gas sensor (381/92s), the response and recovery time are both obviously improved, and the response value increased by 3.5 times. The gas-sensing mechanism of the porous N-TCT is also discussed in detail. Based on the excellent gas sensitivity of porous N-TCT for highly responsive acetone detection at high temperatures, the strategy of nitrogen-doped two-dimensional nanomaterials can be extended to other nanomaterials to realize their potential applications.

Hydrothermal synthesis, crystal structure and properties of a two-dimensional uranyl coordination polymer based on a flexible zwitterionic ligand

2018 ◽  
Vol 74 (3) ◽  
pp. 366-371 ◽  
Author(s):  
Wen Cui ◽  
Ruyu Wang ◽  
Xi Shu ◽  
Yu Fan ◽  
Yang Liu ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Hydrothermal Reaction ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Uranyl Compounds ◽  
X Ray ◽  
Potential Applications ◽  
Ft Ir ◽  
Fuel Reprocessing ◽  
Ft Ir Spectroscopy

The interaction between the uranyl cation, (UO2)2+, and organic species is of interest due to the potential applications of the resulting compounds with regard to nuclear waste disposal and nuclear fuel reprocessing. The hydrothermal reaction of various uranyl compounds with flexible zwitterionic 1,1′-[1,4-phenylenebis(methylene)]bis(pyridin-1-ium-4-carboxylate) dihydrochloride (Bpmb·2HCl) in deionized water containing drops of H2SO4resulted in the formation of a novel two-dimensional uranyl coordination polymer, namely poly[tetraoxido{μ2-1,1′-[1,4-phenylenebis(methylene)]bis(pyridin-1-ium-4-carboxylate)}di-μ3-sulfato-diuranium(VI)], [(UO2)2(SO4)2(C20H16N2O4)]n, (1). Single-crystal X-ray diffraction reveals that this coordination polymer exhibits a layered arrangement and the (UO2)2+centre is coordinated by five equatorial O atoms. The structure was further characterized by FT–IR spectroscopy, powder X-ray diffraction (PXRD) and thermogravimetric analysis (TGA). The polymer shows high thermal stability up to 696 K. Furthermore, the photoluminescence properties of (1) has also been studied, showing it to exhibit a typical uranyl fluorescence.

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