Build MAPbI3 (110) / Graphene Heterojunction in VESTA

Описание к видео Build MAPbI3 (110) / Graphene Heterojunction in VESTA

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):

https://pubs.acs.org/doi/10.1021/acs....

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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