scholarly journals Rashba Effect on Buckled Square Lattice Ge and Sn chalcogenides (MX, M=Ge,Sn, X=O,S,Se,Te) using DFT method

2020 ◽  
Vol 20 (3) ◽  
pp. 697
Author(s):  
Ibnu Jihad ◽  
Juhri Hendrawan ◽  
Adam Sukma Putra ◽  
Kuwat Triyana ◽  
Moh. Adhib Ulil Absor
Keyword(s):  
Density Functional ◽  
Dft Calculation ◽  
Dft Method ◽  
Square Lattice ◽  
Present System ◽  
Two Dimensional ◽  
Chalcogen Atom ◽  
Rashba Effect ◽  
Functional Theory ◽  
Spintronics Device

The Rashba splitting are found in the buckled square lattice. Here, by applying fully relativistic density-functional theory (DFT) calculation, we confirm the existence of the Rashba splitting in the conduction band minimum of various two-dimensional MX monochalcogenides (M = Ge, Sn and X = S, Se, Te) exhibiting a pair inplane Rashba rotation of the spin textures. A strong correlation has also been found between the size of the Rashba parameter and the atomic number of chalcogen atom for Γ and M point in the first Brillouin zone. Our investigation clarifies that the buckled square lattice are promising for inducing the substantial Rashba splitting suggesting that the present system is promising for spintronics device.

Interfacial properties of borophene contacts with two-dimensional semiconductors

2017 ◽  
Vol 19 (35) ◽  
pp. 23982-23989 ◽  
Author(s):  
Jie Yang ◽  
Ruge Quhe ◽  
Shenyan Feng ◽  
Qiaoxuan Zhang ◽  
Ming Lei ◽  
...  
Keyword(s):  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Dft Method ◽  
Interfacial Properties ◽  
Group Iv ◽  
Two Dimensional ◽  
Functional Theory ◽  
Group V ◽  
Two Dimensional Materials ◽  
Metal Dichalcogenides

Interfacial properties of β12phase borophene contacts with other common two-dimensional materials (transition-metal dichalcogenides, group IV-enes and group V-enes) have been systematically studied using a density functional theory (DFT) method.

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.

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).

Understanding the molecular mechanism of the stereoselective conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives

2021 ◽  
Author(s):  
Agnieszka Kącka-Zych ◽  
Radomir Jasinski
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanism ◽  
Electron Density ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Molecular Electron ◽  
Molecular Electron Density Theory

Conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives has been explored using Density Functional Theory (DFT) method within the context of the Molecular Electron Density Theory (MEDT) at the B97XD(PCM)/6-311G(d,p)...

scholarly journals Boron-Decorated Pillared Graphene as the Basic Element for Supercapacitors: An Ab Initio Study

2021 ◽  
Vol 11 (8) ◽  
pp. 3496
Author(s):  
Dmitry A. Kolosov ◽  
Olga E. Glukhova
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Heat Of Formation ◽  
Basic Element ◽  
Supercapacitor Electrode ◽  
Functional Theory ◽  
Icosahedral Clusters ◽  
New Material ◽  
Principle Density Functional Theory ◽  
Specific Quantum

In this work, using the first-principle density functional theory (DFT) method, we study the properties of a new material based on pillared graphene and the icosahedral clusters of boron B12 as a supercapacitor electrode material. The new composite material demonstrates a high specific quantum capacitance, specific charge density, and a negative value of heat of formation, which indicates its efficiency. It is shown that the density of electronic states increases during the addition of clusters, which predictably leads to an increase in the electrode conductivity. We predict that the use of a composite based on pillared graphene and boron will increase the efficiency of existing supercapacitors.

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

2015 ◽  
Vol 17 (7) ◽  
pp. 5000-5005 ◽  
Author(s):  
Eunjeong Yang ◽  
Hyunjun Ji ◽  
Jaehoon Kim ◽  
Heejin Kim ◽  
Yousung Jung
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electrochemical Properties ◽  
Anode Materials ◽  
Density Functional ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Sodium Batteries

MXenes are predicted to be a family of promising Na anode materials with desirable electrochemical properties using density functional theory.

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