Suppose, I want to check the electronic properties of a specific mixed halide hybrid perovskite, which has not been produced experimentally. Is it possible to apply DFT for this? If possible, then show me some feasible way, and please share such type article on perovskite, if exists.
I want to know the difficulties also.
Thanks in advance.
Dear Mahfuzul Haque,
Yes, with DFT you can calculate the electronic structure of "any" system (with strongly correlated systems you might have some problems...)
Perovskites are ok for DFT, there are many examples in the literature.
Although you can, of course, use a cluster model, I strongly recommend you to use a periodic code (VASP or, as free alternatives, Quantum Espresso or SIESTA). In this way, you can explore the reciprocal space to determine e.g. if the band gap is direct or indirect.
Sometimes, GGA functional provide good geometries (so I would use PBE or PBEsol to optimize the structure) but they usually underestimate the gap, so I would carry out a single point calculation with a different method (e.g. hybrid functional as HSE06) on the top of the optimized structure, to compare the band structure.
Hope it helps,
Fernando
Dear Mr. Fernando Aguilar-Galindo ,
Thank you for your reply in detail.
I'll follow it.
Thanks again.
Yes, density functional theory (DFT) has been used to calculate electronic band structure as well as optical properties for semiconductors, perovskites, and solar cells.
Yes, you can use DFT for perovskites. However, you must use beyond DFT calculations such as hybrid functional and GW to predict reliable electronic bandgap. There are lots of papers in the literature.
You can read the following (perovskites with DFT) papers :
Article Orthorhombic CsPbI3 Perovskites: Thickness-Dependent Structu...
Article Accurate and efficient band gap predictions of metal halide ...
Article Bulk and Surface DFT investigations of Inorganic Halide Pero...
Preprint First-principles calculations of defects in metal halide per...
Thank you Mr. Sabuhi Badalov for your nice reply with some important articles.
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