第一原则研究在Janus MoWC单层中结构稳定性,机械性能和双轴应变诱导的超导性
Sirinee Thasitha1, Prutthipong Tsuppayakorn-Aek2, Anan Udomkijmongkol1
1College of Advanced Manufacturing Innovation, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand. komsilp.ko@kmitl.ac.th.
Physical chemistry chemical physics : PCCP
|June 5, 2024
概括
雅努斯MoWC MXene在它的2H阶段是一个强大的,灵活的2D材料. 双轴应变提高了其超导率到7K,显示了对2D应变电子的希望.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 纳米技术 纳米技术
背景情况:
- MXenes是开创性的2D材料,具有独特的特性,如水友性和导电性.
- 斯MXenes及其应激应变反应是材料增强的关键研究领域.
- 研究新的MXene结构对于推进二维材料应用至关重要.
研究的目的:
- 通过使用第一原则计算,在双轴应力下研究Janus MoWC MXene结构.
- 在双轴应变下分析2H-MoWC阶段的机械和电子性能.
- 探索Janus MoWC在2D压力电子应用中的潜力.
主要方法:
- 为了研究Janus MoWC MXene结构,使用了第一原则计算.
- 确定了Janus MoWC的稳定性和原子排列 (六边形2H阶段).
- 在双轴应变下分析了机械性能,电子性能和电子定位函数 (ELF).
主要成果:
- 发现Janus MoWC MXene的六边形 (2H) 阶段是最稳定的配置.
- 2H阶段与四角形 (1T) 阶段相比,具有更高的机械强度,由于强大的C-C键,可以承受高达9%的拉伸应变.
- 2H-MoWC是一种超导体,临界温度 (Tc) 为1.6K,在双轴应变下可以提升到7K.
结论:
- 斯MoWC单层的2H阶段显示出显著的机械强度和应变调节的超导性.
- 强大的C-C键对于材料的高拉伸应变耐受性至关重要.
- 简斯MoWC显示了未来2D压力电子设备和应用的巨大潜力.
更多相关视频
09:25Fabricating van der Waals Heterostructures with Precise Rotational Alignment
Published on: July 5, 2019
9.5K
06:49Radio Frequency Magnetron Sputtering of GdBa2Cu3O7âˆ'ÃŽ ´/ La0.67Sr0.33MnO3 Quasi-bilayer Films on SrTiO3 STO Single-crystal Substrates
Published on: April 12, 2019
7.6K
相关概念视频
01:28Types Of Superconductors
972
A superconductor is a substance that offers zero resistance to the electric current when it drops below a critical temperature. Zero resistance is not the only interesting phenomenon as materials reach their transition temperatures. A second effect is the exclusion of magnetic fields. This is known as the Meissner effect. A light, permanent magnet placed over a superconducting sample will levitate in a stable position above the superconductor. High-speed trains that levitate on strong...
972
01:17Theory of Metallic Conduction
1.3K
The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
1.3K
02:54Molecular and Ionic Solids
17.1K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.1K
01:31Ferromagnetism
2.4K
Materials like iron, nickel, and cobalt consist of magnetic domains, within which the magnetic dipoles are arranged parallel to each other. The magnetic dipoles are rigidly aligned in the same direction within a domain by quantum mechanical coupling among the atoms. This coupling is so strong that even thermal agitation at room temperature cannot break it. The result is that each domain has a net dipole moment. However, some materials have weaker coupling, and are ferromagnetic at lower...
2.4K
02:58Crystal Field Theory - Octahedral Complexes
26.3K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.3K
02:22Structures of Solids
14.1K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
14.1K