Theoretical insights into hybrid perovskites for photovoltaic applications

Jacky Even, Soline Boyer-Richard, Marcelo Carignano, Laurent Pedesseau, Jean Marc Jancu, Claudine Katan

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Citations (Scopus)


In this paper, we examine recent theoretical investigations on 3D hybrid perovskites (HOP) that combine concepts developed for classical bulk solid-state physics and empirical simulations of their optoelectronic properties. In fact, the complexity of HOP calls for a coherent global view that combines usually disconnected concepts. For the pseudocubic high temperature reference perovskite structure that plays a central role for 3D HOP, we introduce a new tight-binding Hamiltonian, which specifically includes spin-orbit coupling. The resultant electronic band structure is compared to that obtained using state of the art density functional theory (DFT). Next, recent experimental investigations of excitonic properties in HOP will be revisited within the scope of theoretical concepts already well implemented in the field of conventional semiconductors. Last, possible plastic crystal and orientational glass behaviors of HOP will be discussed, building on Car-Parrinello molecular dynamics simulations.

Original languageEnglish
Title of host publicationPhysics and Simulation of Optoelectronic Devices XXIV
ISBN (Electronic)9781628419771
Publication statusPublished - 2016
EventPhysics and Simulation of Optoelectronic Devices XXIV - San Francisco, United States
Duration: 15 Feb 201618 Feb 2016


OtherPhysics and Simulation of Optoelectronic Devices XXIV
CountryUnited States
CitySan Francisco



  • Band structure
  • Exciton
  • Hybrid perovskite
  • Molecular dynamics
  • Optical absorption
  • Orientational glass
  • Plastic crystal
  • Tight binding

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Electrical and Electronic Engineering
  • Applied Mathematics

Cite this

Even, J., Boyer-Richard, S., Carignano, M., Pedesseau, L., Jancu, J. M., & Katan, C. (2016). Theoretical insights into hybrid perovskites for photovoltaic applications. In Physics and Simulation of Optoelectronic Devices XXIV (Vol. 9742). [97421A] SPIE.