Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite

Hiroki Uratani, Chien Pin Chou, Hiromi Nakai

研究成果: Article査読

10 被引用数 (Scopus)

抄録

We investigated the atomistic and dynamical mechanism of polaron formation in methylammonium lead iodide perovskite (MAPbI3), which is a representative perovskite solar cell absorber, through the quantum mechanical molecular dynamics simulations. The simulations were conducted on the spatial scale of several nanometres, which can describe charge localization and the associated structural deformation, using the divide-and-conquer-type density-functional tight-binding method, which enables a quantum chemical treatment of systems comprising thousands of atoms. We found that both the structural parts of MAPbI3, namely, the inorganic framework (PbI3-) and the MA cations, involve the structural deformation associated with polaron formation. We elucidated that in the process of polaron formation, charge localization is invoked by thermal structural fluctuation, and a further structural deformation is caused by the relaxation of the charge carrier. Finally, importance of the two structural parts, PbI3- and MA, was examined from the energetical viewpoint.

本文言語English
ページ(範囲)97-106
ページ数10
ジャーナルPhysical Chemistry Chemical Physics
22
1
DOI
出版ステータスPublished - 2019

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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