I want to calculate the property of CH3NH3PbI3,but i meet some problem when i construct the perovskite of CH3NH3PbI3. I use the cell unit parameters of Katsuhiko published in JPSJan in 2002. I use the Material Studio to construct the structure of CH3NH3PbI3.
hi... I do not know which property do you want to measure....anyway...perhap these source will help you (Nature Nanotechnology 9, 927–932 (2014) or doi:10.1038/nnano.2014.181 ; Phys. Chem. Chem. Phys., 2014,16, 1424-1429
DOI: 10.1039/C3CP54479F ; Takeo Oku et al 2014 Appl. Phys. Express 7 121601. doi:10.7567/APEX.7.121601 ; and J. Phys. Chem. C, 2015, 119 (27), pp 14919–14928
DOI: 10.1021/acs.jpcc.5b02984).
Hi Elisban Sacari
Thank you very much for your help. I try to search the structure following your suggestion. However, I still have a problem that if I don't know the COD ID and I just konw the molecular formular,I should search the cif file?
Hello Elisban and all other members
Sorry for distrubance
I am beginer in DFT field and I also tried to visualize this CIF file in VESTA and Wien2k.
I have few queries for this.
1. I am not getting H atom as your png file shows.
2. Is attached file is ok (visualized in Vesta and Wien2k)? If ok then how we can assure as correct CH3NH3PbI3 file without H atom? There are three I1 type and one I2 type atoms. How they form I3 as in CH3NH3PbI3?
I am enclosing herewith necessary files. How we can interpret the unit attached unit cell as CH3NH3PbI3.
One more thing how to identity the correct file for a particular structure as in this case there are so many results. Which one is ok how we can identify?
Hello Kailash Chandra
the position of H atom isn't measured in experiment, so you don't get the H atom and you must manually add H atom to the cell unit.
Best wish
Sophiaa
It will be helpful for me if you suggets that how I can add manually H atom to the Unit Cell.
Thanks
Sorry,
Kailash Chandra,I don't know what soft ware you use, so I don't give you some suggestion.
Best wish
Sophiaa
Sorry,
Kailash Chandra, I don't use the XCrysden software, and I just use Vesta to see the structure. So I don't help you. I think you can calculate the postion of H atom, than inset it to the cell unit.
Thank you Sophiaa for reply.
But I dont know how to calculate the atomic position for H.
Sorry,
Kailash Chandra, I don't help you.Now, I want to you know you have solved your question?
Kailash Chandra did u come up with the solution? I hope yes....can you please share as I am undergoing through same.
In the coordinates of C, 6 H ATOMS and N ( for pm3m cubic) unit cell of MAPBI3.
hi i fond the same problem when i chose Pm3m group the structure will be more complicated and the number of atoms increase
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