dc.contributor.author | SANVITO, STEFANO | en |
dc.date.accessioned | 2017-01-13T11:20:17Z | |
dc.date.available | 2017-01-13T11:20:17Z | |
dc.date.issued | 2016 | en |
dc.date.submitted | 2016 | en |
dc.identifier.citation | Motta C, El-Mellouhi F, Sanvito S, Exploring the cation dynamics in lead-bromide hybrid perovskites, Physical Review B - Condensed Matter and Materials Physics, 93, 23, 2016, 235412 - | en |
dc.identifier.other | Y | en |
dc.description.abstract | Density functional theory including a many-body treatment of dispersive forces is used to describe the
interplay between structure and electronic properties of two prototypical Br-based hybrid perovskites, namely,
CH
3
NH
3
PbBr
3
and HC(NH
2
)
2
PbBr
3
. We find that, like for some of their iodine-based counterparts, the molecules’
orientation plays a crucial role in determining the shape of both the conduction and valence bands around the
band edges. This is mostly evident in the case of CH
3
NH
3
PbBr
3
, which is a direct band-gap semiconductor when
the CH
3
NH
3
group is oriented along the (111) direction but turns indirect when the orientation is (100). We
have constructed a simple dipole model, with parameters all evaluated from
ab initio
calculations, to describe
the molecules’ depolarization dynamics. We find that, once the molecules are initially orientated along a given
high-symmetry direction, their room-temperature depolarization depends on the specific material investigated.
In particular we find that the ratio between the polarization decay constant of CH
3
NH
3
PbBr
3
and that of
HC(NH
2
)
2
PbBr
3
is about 2 at room temperature. With these results at hand we suggest a simple luminescence
decay experiment to prove our findings and establish a correlation between optical activity and the molecules’
dynamics in these materials. | en |
dc.description.sponsorship | We acknowledge Dr. P. Docampo for fruitful discussions.
We acknowledge Dr. W. Huhn and the
FHI
-
AIMS
team for
allowing us to use their implementation of SOC prior to
publication. This work is sponsored by the European Research
Council,
QUEST
project (C.M. and S.S.), and by the Qatar
Environment and Energy Research Institute (F.E.). Computa-
tional resources were provided by the supercomputer facilities
at the Trinity Center for High Performance Computing and at
ICHEC (project tcphy038b and tcphy066b) and by the research
computing centre at Texas A&M University at Qatar | en |
dc.format.extent | 235412 | en |
dc.relation.ispartofseries | Physical Review B - Condensed Matter and Materials Physics | en |
dc.relation.ispartofseries | 93 | en |
dc.relation.ispartofseries | 23 | en |
dc.rights | Y | en |
dc.subject | prototypical Br-based hybrid perovskites | en |
dc.subject.lcsh | prototypical Br-based hybrid perovskites | en |
dc.title | Exploring the cation dynamics in lead-bromide hybrid perovskites | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 141052 | en |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.93.235412 | en |
dc.rights.ecaccessrights | openAccess | |
dc.identifier.rssuri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84975110900&doi=10.1103%2fPhysRevB.93.235412&partnerID=40&md5=5d9651d597bb4b4747c2e549be321cd5 | en |
dc.identifier.orcid_id | 0000-0002-1203-0077 | en |
dc.identifier.uri | http://hdl.handle.net/2262/78720 | |