I run the calculation for relaxation and optimized the structure after that, I want to calculate the DOS for unit cell of 2D semiconductor material. After calculating the DOS I get very different results. I mean the band gap is very less as compare to the previous results. Another problem as the Fermi level is not occurred on 0. Please, anyone help me what should I do?
Please take a look at:
http://cms.mpi.univie.ac.at/vasp/vasp/Accurate_DOS_Band_structure_calculations.html
Besides, you can also use hybrid functionals for band gap calculations.
For Fermi Level, you can use p4vasp.
Thank you Muhammad Ali Askari!
I already studied this this section using vasp page but, I did't get the right calculation. The Fermi Level is already given in OUTCAR file which around 3ev. Can you suggest me about the accurcy to use some most important parameters using in INCAR file? Because, from the DOS I can see the band gap which very less then the experimental and previous results.
Hi Zahir,
The difference between theoretical and experimental band gap depends on many factors. To reduce this difference I will suggest you try hybrid calculation for HSE06 to find band gap.
Moreover, if you are using p4vasp to visualize DOS and calculating band gap its highly ambiguous as p4vasp sometimes add smearing during visualization which may change your band gap.
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