通过密度函数理论理解InP和GaP量子点中的陷状态

Intrinsic semiconductors are highly pure materials with no impurities. At absolute zero, these semiconductors behave as perfect insulators because all the valence electrons are bound, and the conduction band is empty, disallowing electrical conduction. The Fermi level is a concept used to describe the probability of occupancy of energy levels by electrons at thermal equilibrium. In intrinsic semiconductors, the Fermi level is positioned at the midpoint of the energy gap at absolute zero. When...

A p-n junction is formed when p-type and n-type semiconductor materials are joined together. At the interface of the p-n junction, holes from the p-side and electrons from the n-side begin to diffuse into the opposite sides due to the concentration gradient. This diffusion of carriers leads to a region around the junction where there are no free charge carriers, known as the depletion region. The charge density within the depletion region for the n-side and p-side can be described by the...

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...

Carrier generation is the process by which electron-hole pairs (EHPs) are created within the semiconductor. In direct-bandgap semiconductors, such as gallium arsenide (GaAs), this occurs efficiently when energy absorption prompts valence electrons to leap into the conduction band, leaving behind holes.
This process is given by the generation rate G and is efficient due to the conservation of momentum between the valence band maximum and conduction band minimum.
Indirect generation involves an...

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...

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,...