Hello everybody. I want to simulate the effect of Ag on the structure and electronic properties of CdTe. For this, I chose the cubic structure of CdTe and calculated the electronic properties in the Wien2k package. The band gap obtained is 1.51 eV (mBJ), which is in agreement with experiment. Then I replaced one Ag atom with Cd in the CdTe supercell with a size of 2 * 2 * 2. After optimization, I repeated the calculations, but at the same time I got a band gap of 0 eV. I thought that the problem was in optimization through Wien2k and decided to ask a friend from Russia for help to optimize the system on VASP, but after optimization on VASP nothing changed.
Please help me to properly optimize the structure and simulate the effect of Ag on the electronic structure of CdTe.
Thank you in advance
Dear Nematov Dilshod:
Have you ever considered the possibility that the band gap may be decreased by the relatively high concentration of Ag in the structure used in calculations?
On the other hand, you are doing the first-principles calculations on bulk materials... shouldn't you be doing the calculations for nanostructures?
See, for example: Photoluminescence studies of Silver doped CdTe Semiconducting QDs
P.Bichpuria1*, A. Oudhia2, N. Shukla3, V.Taori4
Hi Nematov
Have you applied the symmetry after replacing Cd by Ag before optimization? It will reduce the cell. You can check the electronic configuration by yourself to confirm that the system should have band gap or not, i.e. either filled or partially filled...Why not you check the band structure in vasp? You can get the confirmation from vasp. But before vasp calculations, consider applying symmetry..
Best Regards
Hi Nematov,
It is probably not a problem. The addition of Ag may introduce states at the Fermi level, and as such, the Ag-doped CeTe supercell system is metallic. You can use DOS and PDOS plots to verify.
Hope this helps.
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