There are many papers about the optical absorption of organic or quantum dots solar cells that are calculated by Time-dependent density functional theory (TDDFT). But I rarely read papers using TDDFT to study the inorganic photovoltaic materials (Si, GaAs and so on). So why are there so little papers of inorganic materials with TDDFT?
Being no expert in solid state QT, I nevertheless see several superimposed problems here.
In The Name Of GOD
Hi!
1-For organic materials:
At first, please use Gaussian Code and relax your structure and find the cohesive energy by using a suitable DFT functional such as B3LYP and suitable basis function such as 3-21G(for carbon based materials). Then please use TDDFT and see the file.out. You can see triplet and singlet states, photon energy, and oscillation frequency.
2-For inorganic materials:
Please use VASP Code or SIESTA Code and consider a super cell with suitable k-points as input file. Then please relax the structure and find the cohesive energy. Then use repeat the super cell and make your lattice. Please note that you should consider 15-20 Angstrom distance between super cells for omitting the interaction between super cells. Then run TDDFT and see the file.out. You can see the singlet and triplet states and photon energy.
Best Regards
H.Simchi
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