表面功能组对Mn2N基MXenes的电子行为和光学光谱的影响
Bakhtiar Ul Haq1,2, Se-Hun Kim1, Aijaz Rasool Chaudhry3
1Faculty of Science Education, Jeju National University, Jeju, 63243, Republic of Korea.
概括
Mn2NTx MXenes的表面功能化影响其电子和光学性能. 氧终结产生半金属行为,而终结产生金属特性,显示了光电子设备的潜力.
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
- 计算化学的计算化学
背景情况:
- 由于其独特的特性,MXenes是一种具有多样化应用的新二维材料.
- 表面功能化显著影响2D材料的特性.
- 了解这些修改对于定制材料性能至关重要.
研究的目的:
- 研究氧 (O) 和 (F) 表面功能化对Mn2NTx MXenes的影响.
- 阐明由此产生的电子和光学性能变化.
- 评估这些功能化的MXenes在光电子应用中的潜力.
主要方法:
- 使用基于密度函数理论 (DFT) 的全潜线性增强平面波 (FP-LAPW) 方法.
- 计算和分析电子带结构.
- 计算了光学吸收,折射和反射频谱.
主要成果:
- 氧终结的Mn2NTx (Mn2NO2) 表现出半金属的行为.
- 末的Mn2NTx (Mn2NF2) 具有金属特性.
- 两种O和F终结的MXenes都显示出显著的紫外线吸收,Mn2NO2和Mn2NF2的吸收率分别为~50.15x10^4cm^-1和~37.71x10^4cm^-1.
- 观察到显著的折射和反射特性.
结论:
- 表面功能化严重改变了Mn2NTx MXenes的电子和光学特性.
- O终结导致半金属性,而F终结导致金属性行为.
- 这些功能化的MXenes由于它们的可调节性质和光学吸收能力,可以在各种光电子设备中使用.
相关概念视频
02:52Stereoisomerism
11.9K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
11.9K
03:02Colors and Magnetism
11.7K
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
11.7K
01:27π Electron Effects on Chemical Shift: Overview
1.1K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.1K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
42.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
42.5K
02:58Crystal Field Theory - Octahedral Complexes
26.4K
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...
26.4K
02:42Valence Bond Theory
8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.5K