For comparing band shift after doping, I have seen almost paper compare band with fermi level set to zero.
But it is seemed strange that comparing band with fermi level set to zero.
Because fermi level of two material (pristine and doped material) is not same energy level.
So i try to comparing band shift with raw DOS data, however the values in DOS are very different from experimental data.
What is meaning of raw DOS data?
Why most research compare with fermi level set to zero, without using vacuum level or raw data?
In density functional theory (DFT), the density of states (DOS) is a quantity that describes the distribution of electronic states in a material. Specifically, the DOS gives the number of electronic states per unit energy that are available for electrons to occupy at each energy level.
The DOS is a key quantity in DFT calculations because it is used to determine various electronic properties of a material, such as its electronic band structure, conductivity, and optical properties. The DOS can be calculated directly from the electronic wavefunctions obtained from the DFT calculations.
The raw meaning of the DOS is that it provides information about the number and distribution of electronic states available in the material. The DOS can be visualized as a plot of the number of electronic states versus energy, with the energy on the x-axis and the DOS on the y-axis. The shape of the DOS curve can provide insights into the electronic structure of the material, such as the presence of band gaps or the density of states near the Fermi level, which is important for determining the material's electrical conductivity.
- Badges
- Science topic
- Similar topics
- Condensed Matter Physics
- Zero