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.

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.

Prediction of spin–orbital coupling effects on the electronic structure of two dimensional van der Waals heterostructures

2015 ◽  
Vol 17 (46) ◽  
pp. 31253-31259 ◽  
Author(s):  
Baiqing You ◽  
Xiaocha Wang ◽  
Wenbo Mi
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
2D Materials ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Coupling Effects ◽  
Van Der Waals Heterostructures ◽  
Spin Orbital ◽  
First Principles Study ◽  
Spin Orbital Coupling

We report a first-principles study on the electronic structure of van der Waals (vdW) heterostructures consisting of two dimensional (2D) materials.

scholarly journals Hydrogen evolution reaction at the interfaces of two-dimensional lateral heterostructures: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (63) ◽  
pp. 38484-38489
Author(s):  
Huimin Hu ◽  
Jin-Ho Choi
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Synergetic Effects

Owing to the synergetic effects of different two-dimensional (2D) materials, 2D heterostructures have recently attracted much attention in the field of catalysis.

scholarly journals Temperature-dependent mechanical properties of Tin+1CnO2 (n = 1, 2) MXene monolayers: a first-principles study

2020 ◽  
Vol 22 (6) ◽  
pp. 3414-3424 ◽  
Author(s):  
Rasoul Khaledialidusti ◽  
Babak Anasori ◽  
Afrooz Barnoush
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Temperature Dependent ◽  
Transition Metal Carbides ◽  
First Principles Study

Two-dimensional (2D) transition metal carbides, carbonitrides, and nitrides (named as MXenes) have become of the fastest growing family of 2D materials in terms of compositions and their applications in different areas.

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.

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

scholarly journals Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

ACS Omega ◽  
2021 ◽  
Vol 6 (17) ◽  
pp. 11418-11426
Author(s):  
Xiaojiao Wang ◽  
Yongliang Yong ◽  
Wenwen Yang ◽  
Aodi Zhang ◽  
Xiangyi Xie ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Study

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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