Build MAPbI3 (110) / Graphene Heterojunction in VESTA
Вставка
- Опубліковано 15 вер 2024
- In this video, we make the (110) surface slab of MAPbI3 and then interface it with graphene to make a heterojunction that I found in this paper (below):
pubs.acs.org/d...
There are 3 main concepts covered in this video:
1. slab cutting of MAPbI3. This is nontrivial becuase we have to be careful about some iodine atoms in the vacuum axis dimension
2. Orthogonalize the hexagonal lattice of graphene such that it can be interfaced with MAPbI3. We also have to make a super cell of the orthogonalized lattice.
3. "fitting" the supercell of the orthogonalized graphene lattice to the MAPbI3 (110) slab model, and making the final interface.
** Pasted below is the .vasp file for tetragonal MAPbI3. You must paste the below contents into a file that has a .vasp extension:
######## Start - do not include this line in .vasp file ########
mapbi3
1.0
8.8000001907 0.0000000000 0.0000000000
0.0000000000 8.8000001907 0.0000000000
0.0000000000 0.0000000000 12.6850004196
C N H Pb I
4 4 24 4 12
Direct
0.029335000 0.498088986 0.250463009
0.531859994 0.045224998 0.250472993
0.045182999 0.532262027 0.749598980
0.498448998 0.030106001 0.750774980
0.926784992 0.606975973 0.195537999
0.428925991 0.933878005 0.198337004
0.935317993 0.427715987 0.697560012
0.606360018 0.926537991 0.695881009
0.649123013 0.019276001 0.227928996
0.518002987 0.035544001 0.335875988
0.501394987 0.159539998 0.223775998
0.453621000 0.822697997 0.220338002
0.439123988 0.939531982 0.117158003
0.315481007 0.954416990 0.216521993
0.935229003 0.595131993 0.114582002
0.953148007 0.719238997 0.213829994
0.813431978 0.588715971 0.215377003
0.146518007 0.521197975 0.226297006
0.997350991 0.382400006 0.227799997
0.016767999 0.513442993 0.335561991
0.954397023 0.314996988 0.718482018
0.944263995 0.433986992 0.616344988
0.823520005 0.453828990 0.717085004
0.160330996 0.500028014 0.725803018
0.031987000 0.522159994 0.835026026
0.020868000 0.648600996 0.724102974
0.718939006 0.953410983 0.712777019
0.592697978 0.932895005 0.614969015
0.588717997 0.813597977 0.717097998
0.520814002 0.146749005 0.725081027
0.515591025 0.019432999 0.835833013
0.382373989 0.997322023 0.729671001
0.507852018 0.516206026 0.988653004
0.517477989 0.509207010 0.488507003
0.030920999 0.012621000 0.490070999
0.010844000 0.029546000 0.989636004
0.703978002 0.830533981 0.993605971
0.322948992 0.210218996 0.996195018
0.207946002 0.720390975 0.996425986
0.827899992 0.341744006 0.988352001
0.340416998 0.828500986 0.490889013
0.720550001 0.210461006 0.497933000
0.830717027 0.706062973 0.493515015
0.211306006 0.324588001 0.495983988
0.523827016 0.531668007 0.239591002
0.531899989 0.523936987 0.739585996
0.006020000 0.021358000 0.741546988
0.021484001 0.006016000 0.241560996
######## END - do not include this line in .vasp file ########
////////////////////////////////////////////////////////////////////////////////////////////////////////////////
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Thanks for this great tutorial! Can you please also show how to make different layers of MAPI3 slabs?
Excellent video. Thank you for taking the time to make this.
Thank you for sharing such a tutorial. Could you please tell me specifically how to set up the rotation matrix?
Check out the video I did on the CoP 111 surface, I explain how one can find one. Here, you take the 110 vector and compute the dot product with the columns of the transformation matrix. You get a 002 vector as the output
@@nickelandcopper5636 thank you very much.
Thanks for your videos. Do u perhaps have a link for the VASP software?
Hi Shane, vasp is a commercially available quantum chemistry package. I actually don’t use it in this video. In this video, I use VESTA to visualize crystal structure files that have a .vasp extension
When you transform the unit cell, why did it still maintain 90 degrees in every dimension? I tried this transformation using my own unit cell with the same type, the a/c degree was changed. Thanks.
Hi Wentong, what lattice type as your system? This one was tetragonal
@@nickelandcopper5636 Thanks for reminding me. That works now!
Great!!
Can you please explain how did you find the rotation matrix for transforming a hexagonal graphene sheet to orthorhombic?
What process we follow if we have unknown system then how to make slab model there is any particular step
Why there is the need to change the any phase because as given in system I have to work on 110 so why you change into 002
Hi, sorry to bother you again, I found that I couldn't find the right tetragonal MAPbI3 in the material project. Could you tell us how you build up the MAPbI3 tetragonal model? Thanks!
Hi Wentong - feel free to bother me anytime. I got it passed to me by somebody, so I will include it in the description of the video. Please let me know when you get it and can render it in VESTA
@@nickelandcopper5636 Thanks for your help, the vasp file works great.
@@wentongzhou8881 great!
Thank you, how can i orthogonal honycomb monolayer to orthomobic unie cell.
Help me.
Sure! Is the honeycomb cell hexagonal?
Thank you. Could you share the MAPbI3.cif file please?
Some time save the file after getting plane in the crystal and sometime you directily apply the rotational matrix why
Hi sir please make LiFePO4 100 010 001, 111 110 and 201 surface
stoichiometry and stoichiometric surface
I can try - do you have the materials project id?
Which are the best resources to extract info? I use several sim websites, journal databases and solid state textbook for calculations. Also which algorithms are the best to study to be able to build a vesta program as nice as yours?
Hey. I use anything and everything if possible. And I didn’t make the Vesta program. I just have been using it for a long time and can understand how to apply it’s capabilities to new problems. It’s something that I think just comes with time, unfortunately
@@nickelandcopper5636thanks, I got time. What are your instant go-to's for material characteristics?
@@iknownothing35 I like collecting and reading articles from Google scholar. I read soo many of them. After a while you get to know what to expect for a given topic. Also this book is really good to get an idea on a lot of things:
www.amazon.com/Introductory-Nanoscience-Masaru-Kuno-ebook/dp/B008ZJKWE2
It has some easy to follow but really detailed mathematics around key concepts. It really helped me get a good solid foundation on things related to nanoscience
@@nickelandcopper5636 Got it. Thanks so much fam, stay great!
@@iknownothing35 thanks, you too!
@nickel and copper.,....
Can u share this project report plz
nikal copper