scholarly journals The search for the most stable structures of silicon–carbon monolayer compounds

Nanoscale ◽  
2014 ◽  
Vol 6 (20) ◽  
pp. 11685-11691 ◽  
Author(s):  
Pengfei Li ◽  
Rulong Zhou ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Particle Swarm Optimization ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Silicon Carbon ◽  
Density Functional Theory Optimization ◽  
First Time ◽  
Stable Structures

The most stable structures of two-dimensional (2D) silicon–carbon monolayer compounds with different stoichiometric compositions (i.e., Si : C ratio = 2 : 3, 1 : 3 and 1 : 4) are predicted for the first time based on the particle-swarm optimization (PSO) technique combined with density functional theory optimization.

Two-dimensional carbon dioxide with high stability, a negative Poisson's ratio and a huge band gap

2018 ◽  
Vol 20 (31) ◽  
pp. 20615-20621 ◽  
Author(s):  
Shijie Liu ◽  
Hui Du ◽  
Guoling Li ◽  
Liben Li ◽  
Xingqiang Shi ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
High Stability ◽  
Optimization Method ◽  
Two Dimensional ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Space Groups ◽  
2D Crystals

In this work, based on density functional theory and the particle swarm optimization method, we unveil two CO2 2D crystals with space groups of P4̄M2 and Amm2.

A BN analog of two-dimensional triphenylene-graphdiyne: stability and properties

Nanoscale ◽  
2019 ◽  
Vol 11 (18) ◽  
pp. 9000-9007 ◽  
Author(s):  
Imran Muhammad ◽  
Huanhuan Xie ◽  
Umer Younis ◽  
Yu Qie ◽  
Waseem Aftab ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Two Dimensional ◽  
Electronic Band ◽  
Functional Theory ◽  
The Stability ◽  
First Time ◽  
Recent Synthesis

Motivated by the feasibility of hybridizing C- and BN-units as well as the recent synthesis of a triphenylene-graphdiyne (TpG) monolayer, for the first time we explore the stability and electronic band structure of a Tp-BNyne monolayer composed of C-chains and the BN analog of triphenylene (Tp-BNyne) by using density functional theory.

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).

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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