Affiliation:
1. Center for Condensed Matter Sciences National Taiwan University No. 1, Sec. 4, Roosevelt Road Taipei 10617 Taiwan
Abstract
AbstractQuite recently, it was shown both experimentally and theoretically that the electronic properties of MAPbI3 in the tetragonal phase can be affected by both MA+ cations and distortions of PbI3+ and phonons play an important role in the dynamical electronic properties. In particular, the fluctuation of MAPbI3 due to phase transition is also important. In this work, we shed light on the nature of the phonons in the THz region by constructing a model system, performing the first‐principles simulation method, and analyzing the normal mode via the energy decomposition method. Our simulations show that, near the phase transition condition with a particular MA1 and MA2 orientational configuration, the hydrogen atoms of MA2 will participate in the phonon in the THz region with framework distortion of PbI3+.
Funder
Ministry of Science and Technology
Cited by
1 articles.
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