Three-dimensional auxetic properties in group V–VI binary monolayer crystals X3M2 (X = S, Se; M = N, P, As)

2019 ◽  
Vol 21 (11) ◽  
pp. 5916-5924 ◽  
Author(s):  
Yan Chen ◽  
Xiangbiao Liao ◽  
Xiaoyang Shi ◽  
Hang Xiao ◽  
Yilun Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Mechanical Behaviors ◽  
Functional Theory ◽  
Group V

The mechanical behaviors of a series of two-dimensional (2-D) crystals X3M2 (X = S, Se; M = N, P, As) are explored through density functional theory (DFT) calculations.

Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies

2021 ◽  
Author(s):  
Amina Bouheddadj ◽  
Tarik Ouahrani ◽  
Gbèdodé Wilfried KANNHOUNON ◽  
Boufatah Reda ◽  
Sumeya Bedrane ◽  
...  
Keyword(s):  
Climate Change ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Gas Sensor ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Sensor Effect ◽  
Low Dimensional

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS2 with SO2, a harmful gas with implications for climate change. In particular,...

scholarly journals A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO

2016 ◽  
Vol 18 (32) ◽  
pp. 22122-22128 ◽  
Author(s):  
Fernando Buendía ◽  
Jorge A. Vargas ◽  
Marcela R. Beltrán ◽  
Jack B. A. Davis ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Surface ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Phase Versus ◽  
Combined Use

The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface. Our results show interesting effects on the geometries of the clusters on deposition. Two-dimensional clusters in the gas phase become three-dimensional and vice versa.

scholarly journals Electronic and excitonic properties of two-dimensional and bulk InN crystals

RSC Advances ◽  
2017 ◽  
Vol 7 (67) ◽  
pp. 42455-42461 ◽  
Author(s):  
Dan Liang ◽  
Ruge Quhe ◽  
Yingjie Chen ◽  
Liyuan Wu ◽  
Qian Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Three Dimensional ◽  
Optoelectronic Properties ◽  
Two Dimensional ◽  
Functional Theory ◽  
Excitonic Properties ◽  
Structural And Optoelectronic Properties

Motivated by potential extensive applications in nanoelectronics devices, we calculate structural and optoelectronic properties of two-dimensional InN as well as its three-dimensional counterparts by using density functional theory.

scholarly journals Structure and Stability of B10N14: Cages, Sheets, and Rings

2019 ◽  
Vol 2019 ◽  
pp. 1-5
Author(s):  
Melanie Walker ◽  
Kelvin Jones ◽  
DaiQuan Noble ◽  
Marquavias Walker ◽  
Douglas L. Strout
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Three Dimensional ◽  
Basis Sets ◽  
Molecular Forms ◽  
Two Dimensional ◽  
Functional Theory ◽  
Structure And Stability

Boron nitride is a material similar to carbon in its ability to adopt numerous molecular forms, including two-dimensional sheets and three-dimensional cages and nanotubes. Boron nitride single molecules, such as B12N12, have isomeric forms that include rings and sheets, as well as cage forms analogous and isoelectronic to the carbon fullerenes. Such cages tend to be composed of squares and hexagons to allow perfect alternation of boron and nitrogen atoms, which is possible because of the 1 : 1 ratio of boron-to-nitrogen atoms. What about molecules in which this 1 : 1 ratio does not apply? In the current study, theoretical calculations are carried out on molecules of B10N14 to determine energetically favorable isomers. Density functional theory is used in conjunction with Dunning basis sets. Cage, sheet, and ring isomers are considered. Energetic trends are calculated and discussed, in comparison to comparable studies on B12N12.

Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals

2017 ◽  
Vol 19 (39) ◽  
pp. 26743-26748 ◽  
Author(s):  
Dimitrios Mpoutas ◽  
Leonidas Tsetseris
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Spin Polarization ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Half Metals ◽  
2D Polymers

Using density-functional theory (DFT) calculations we probe the spin polarization of functionalized two-dimensional (2D) phthalo-carbonitrides (pc-C3N2), i.e., 2D polymers of tetra-cyanoethylene.

Formation and properties of iodine- and acetonitrile-functionalized two-dimensional Si materials: a Density Functional Theory study

2021 ◽  
Author(s):  
Dimitrios Kaltsas ◽  
Panagiotis Pappas ◽  
Leonidas Tsetseris
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
2D Materials ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Robust Methods ◽  
Density Functional Theory Study ◽  
Functional Theory

Topotactic transformations of suitable layered three-dimensional precursors are among the most robust methods to prepare two-dimensional (2D) materials based on silicon or germanium. Here we use Density Functional Theory calculations...

Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering

2020 ◽  
Vol 22 (6) ◽  
pp. 3520-3526 ◽  
Author(s):  
Erik F. Procopio ◽  
Renan N. Pedrosa ◽  
Fábio A. L. de Souza ◽  
Wendel S. Paz ◽  
Wanderlã L. Scopel
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
Density Functional ◽  
Single Layer ◽  
Two Dimensional ◽  
Functional Theory ◽  
Band Gap Engineering

In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-In2Se3 by means of density functional theory (DFT) calculations.

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

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