交换相关函数对 (N2H5) PbI3矿的结构,电子和光学性能的影响
Mohammad Tanvir Ahmed1, Shariful Islam2, Farid Ahmed2
1Department of Physics, Jashore University of Science and Technology, Jashore, Bangladesh.
Heliyon
|July 14, 2023
概括
本研究使用DFT计算来探索化 (HAPI) 矿. 哈皮具有有前途的光电子性能,包括适当的带间隙和高吸收率,使其成为光电子应用的潜在材料.
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
- 计算化学计算化学
背景情况:
- 有机金属矿由于其多功能性质,在光电子应用中非常受欢迎.
- 酸 (HAPI) 是一种特殊的矿材料,在这个领域具有潜力.
研究的目的:
- 通过密度函数理论 (DFT) 计算,研究酸 (HAPI) 的结构性,电子性和光学性质.
- 评估不同交换相关函数对HAPI属性的影响.
- 根据其计算的特性,评估HAPI对光电子应用的适用性.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 使用了各种交换相关函数,包括GGA (PBE,PBEsol,PW91) 和LDA (CAPZ).
- 计算了结构性,电子性 (带间隙) 和光学性质 (吸收系数,折射率,光导率).
主要成果:
- DFT计算显示,GGA函数为HAPI产生一个完美的正方形相,而LDA (CAPZ) 显示轻微的变形.
- 计算的频段间隙在1.618到1.650 eV之间.
- 在可见光谱中,HAPI表现出高吸收系数 (10^4 cm^-1),最大折射率为2.8,光导率高 (>10^15 s^-1).
结论:
- 哈皮,特别是在其形阶段,表现出有利的电子和光学特性.
- 交换相关函数的选择会影响HAPI的结构和电子特性.
- HAPI的强吸收和高折射率表明它有可能成为各种光电子研究和应用的有前途材料.
相关概念视频
01:14π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds
1.2K
In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as...
1.2K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
43.1K
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,...
43.1K
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
02:42Valence Bond Theory
8.8K
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...
8.8K
02:58Crystal Field Theory - Octahedral Complexes
26.9K
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...
26.9K
03:51Molecular Orbital Theory II
19.4K
Molecular Orbital Energy Diagrams
19.4K