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.

Highly anisotropic gas sensing of atom-thin borophene: a first-principles study

2021 ◽  
Author(s):  
Jin Li ◽  
Xinbo Chen ◽  
Zhi Yang ◽  
Xuguang Liu ◽  
Xiuwen Zhang
Keyword(s):  
First Principles ◽  
Gas Sensing ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Gas Molecule

Two-dimensional (2D) materials have promising applications in ultra-sensitive gas molecule detection owing to their thinness.

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...

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

2021 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk
Keyword(s):  
First Principles ◽  
Thermal Transport ◽  
2D Materials ◽  
Layered Materials ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne

2020 ◽  
Vol 384 (16) ◽  
pp. 126332
Author(s):  
Mingxia Song ◽  
Yuhong Chen ◽  
Xiaocong Liu ◽  
Wenhui Xu ◽  
Yingjie Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Gas Molecule

Hydrogenation as a source of superconductivity in two-dimensional TiB2

2021 ◽  
pp. 2150057
Author(s):  
Hui Wang ◽  
Chen Pan ◽  
Sheng-Yan Wang ◽  
Hong Jiang ◽  
Yin-Chang Zhao ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Vibration Frequency ◽  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Density Functional Perturbation Theory ◽  
Potential Applications

Using first-principles calculations based on density functional perturbation theory, we demonstrate hydrogenation-induced superconductivity in monolayer TiB2H. Hydrogen adatoms destroy the Dirac state of monolayer TiB2 and monolayer TiB2H has a high vibration frequency. Monolayer TiB2H is a phonon-mediated superconductor. Monolayer TiB2H has a predicted [Formula: see text] of 8[Formula: see text]K, which further increases under external tensile strain. Thus, this study extends our understanding of superconductivity in two-dimensional (2D) materials and its potential applications.

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

2018 ◽  
Vol 20 (43) ◽  
pp. 27611-27620 ◽  
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain ◽  
Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

Iron incorporation affecting the structure and boosting catalytic activity of β-Co(OH)2: exploring the reaction mechanism of ultrathin two-dimensional carbon-free Fe3O4-decorated β-Co(OH)2nanosheets as efficient oxygen evolution electrocatalysts

2017 ◽  
Vol 5 (15) ◽  
pp. 6849-6859 ◽  
Author(s):  
Fengzhan Sun ◽  
Linbo Li ◽  
Guo Wang ◽  
Yuqing Lin
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Iron Incorporation

Ultrathin two-dimensional Fe3O4-decorated β-Co(OH)2nanosheets are synthesized for oxygen evolution reaction and reaction mechanism is explored by first principles calculation.

scholarly journals Topological patterns in two-dimensional gel electrophoresis of DNA knots

2015 ◽  
Vol 112 (40) ◽  
pp. E5471-E5477 ◽  
Author(s):  
Davide Michieletto ◽  
Davide Marenduzzo ◽  
Enzo Orlandini
Keyword(s):  
Physical Properties ◽  
Experimental Work ◽  
Gel Electrophoresis ◽  
Large Body ◽  
2D Electrophoresis ◽  
Topological Complexity ◽  
Two Dimensional ◽  
Two Dimensional Gel Electrophoresis ◽  
Theoretical Understanding ◽  
Straight Line

Gel electrophoresis is a powerful experimental method to probe the topology of DNA and other biopolymers. Although there is a large body of experimental work that allows us to accurately separate different topoisomers of a molecule, a full theoretical understanding of these experiments has not yet been achieved. Here we show that the mobility of DNA knots depends crucially and subtly on the physical properties of the gel and, in particular, on the presence of dangling ends. The topological interactions between these and DNA molecules can be described in terms of an “entanglement number” and yield a nonmonotonic mobility at moderate fields. Consequently, in 2D electrophoresis, gel bands display a characteristic arc pattern; this turns into a straight line when the density of dangling ends vanishes. We also provide a novel framework to accurately predict the shape of such arcs as a function of molecule length and topological complexity, which may be used to inform future experiments.

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