• Aucun résultat trouvé

Electronic properties of hybrid organic and inorganic perovskites

N/A
N/A
Protected

Academic year: 2021

Partager "Electronic properties of hybrid organic and inorganic perovskites"

Copied!
2
0
0

Texte intégral

(1)

HAL Id: hal-01460705

https://hal.archives-ouvertes.fr/hal-01460705

Submitted on 7 Feb 2017

HAL is a multi-disciplinary open access

archive for the deposit and dissemination of sci-entific research documents, whether they are pub-lished or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers.

L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

Electronic properties of hybrid organic and inorganic

perovskites

Boubacar Traore, Laurent Pedesseau, Mikael Kepenekian, Jacky Even,

Claudine Katan

To cite this version:

Boubacar Traore, Laurent Pedesseau, Mikael Kepenekian, Jacky Even, Claudine Katan. Electronic properties of hybrid organic and inorganic perovskites. New-comer Oriented School to Ab Initio Nanoscience Simulations (ABINIT SCHOOL 2017), Jan 2017, Bruyères le Châtel, France. �hal-01460705�

(2)

Inorganic Theore-cal Chemistry

Electronic properties of hybrid organic and inorganic perovskites

B. Traoré

1

, L. Pedesseau

2

, M. Kepenekian

1

, J. Even

2

, and C. Katan

1

1

Institut des Sciences Chimiques de Rennes, CNRS, Université de Rennes 1, Rennes, France

2

Fonctions Optiques pour les Technologies de l’Information, CNRS, INSA de Rennes, France

In this poster we, first, present ABINIT based DFT results of the optoelectronic properties of CH

3

NH

3

PbI

3

and

CH

3

NH

3

BCl

3

(B=Pb, Sn, Ge) hybrid organic-inorganic perovskites (HOP). For CH

3

NH

3

MCl

3

HOP,

the pseudocubic high

temperature reference HOP structure (Pm-3m) was used to compare spin-orbit coupling (SOC) induced effect due to the

metal atom B.

[1-3]

Next, we present 2D layered HOP which received a renewed interest in recent years due to increased stability under

lighting conditions and resistance to humidity and moisture. Their electronic properties show their potential in

photovoltaic and optoelectronic applications.

[4]

3D hybrid organic-inorganic perovskites

² Band gap at

Γ

² Importance of spin-orbit coupling effect

2D layered perovskites

[4]

² Reverse band electronic states as compared

to III-V conventional semiconductors

² Real ψ IY> and IZ> without SOC are mixed

by SOC into real and CBM components

[1] J. Even, L. Pedesseau, J.-M. Jancu, C. Katan

,

J. Phys. Chem. Lett. 4, 2013

[2] C. Katan, L. Pedesseau, M. Kepenekian, A. Rolland, J. Even

,

J. Mat. Chem. A, 3, 2015

[3] J. Even, L. Perdesseau, J.-M. Jancu, C. Katan, Phys. Status Solidi RRL, 8, 2014

[4] J. Even, L. Pedesseau, M.A. Dupertuis, J.-M Jancu, C. Katan

, PRB

, 86, 2012

Funded by the Horizon 2020 Framework

Programme of the European Union

Disclaimer excluding Agency responsibility

This project has received funding from the European Union’s Horizon

2020 research and innovation Programme under the grant agreement

No 687008. The information and views set out in the abstracts and

presentations are those of the authors and do not necessarily reflect

the official opinion of the European Union. Neither the European

Union institutions and bodies nor any person acting on their behalf

may be held responsible for the use which may be made of the

information contained herein.

SOC = 0

SOC ≠ 0

§  larger with heavy B

§  larger with heavy X

§  consistent with atomic tables

4F-PEPI

([pFC

6

H

5

C

2

H

4

NH

3

]

2

PbI

4

)

² Band gap at

Γ

² SOC effect important as in 3D

² Flat dispersion along Γ-X à stacking axis

2D structure:

M

X

A

A :

MA (CH

3

NH

3

); FA

(HC(NH

2

)

2

); Cs; Rb

B :

Inorganic cation

Pb; Sn; Ge; etc…

X :

halogen (I, Br, Cl)

Formula : A

BX

3

MA

PbI

3

Pnma orthorhombic phase

[1]

MA

BX

3

Pm-3m cubic phase

[2,3]

3

² Absorption

² Band gap at R

² selective SOC :

Formula : A

2

BX

4

Références

Documents relatifs

In addition, combined with the homology based algorithm, the analytical results can be used for planning of WSNs. For example, assume a WSN is used to monitor a planar target field

Le 1 er juillet 1994, la loi 94-548 ajoutait un chapitre Vbis (maintenant IX) à la loi du 6 janvier 1978 relative à l’informatique, aux fichiers et aux libertés (modifiée par la

On considère une bille sphérique en appui sur une pièce plane. Question 1 : exprimer le rayon a de la zone de contact en fonction de l'effort P normal au plan appliqué sur la

En outre, on a vu apparaître, comme par exemple en Grande Bretagne, une couche de « travailleurs pauvres » (des salariés qui restent en deçà du seuil de pauvreté). Ainsi,

temps entre un travail de nuit comme veilleur à la résidence universitaire et un travail de portier d'hôtel le jour, auxquel s'ajoutent les cours pour étrangers qu'il

Shared control strategy for needle insertion into deformable tissue using inverse Finite Element simulation.. ICRA 2021 - International Conference on Robotics and Automation, May

En effet, on y trouve une base double pour colonnes libres ainsi que trois chapiteaux doubles provenant, très probablement, de Berdoues car la nature du matériau, les