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

4 引用 (Scopus)

抜粋

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.

元の言語English
ページ(範囲)97-106
ページ数10
ジャーナルPhysical Chemistry Chemical Physics
22
発行部数1
DOI
出版物ステータスPublished - 2019

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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