Polar rotor scattering as atomic-level origin of low mobility and thermal conductivity of perovskite CH3NH3PbI3

Bing Li (), Yukinobu Kawakita, Yucheng Liu, Mingchao Wang, Masato Matsuura, Kaoru Shibata, Seiko Ohira-Kawamura, Takeshi Yamada, Shangchao Lin, Kenji Nakajima and Shengzhong (Frank) Liu ()
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Bing Li: Neutron Science Section, Japan Proton Accelerator Research Complex, Japan Atomic Energy Agency
Yukinobu Kawakita: Neutron Science Section, Japan Proton Accelerator Research Complex, Japan Atomic Energy Agency
Yucheng Liu: Key Laboratory of Applied Surface and Colloid Chemistry, National Ministry of Education, Institute for Advanced Energy Materials, School of Materials Science and Engineering, Shaanxi Normal University
Mingchao Wang: Materials Science and Engineering Program, FAMU-FSU College of Engineering, Florida State University
Masato Matsuura: Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society
Kaoru Shibata: Neutron Science Section, Japan Proton Accelerator Research Complex, Japan Atomic Energy Agency
Seiko Ohira-Kawamura: Neutron Science Section, Japan Proton Accelerator Research Complex, Japan Atomic Energy Agency
Takeshi Yamada: Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society
Shangchao Lin: Materials Science and Engineering Program, FAMU-FSU College of Engineering, Florida State University
Kenji Nakajima: Neutron Science Section, Japan Proton Accelerator Research Complex, Japan Atomic Energy Agency
Shengzhong (Frank) Liu: Key Laboratory of Applied Surface and Colloid Chemistry, National Ministry of Education, Institute for Advanced Energy Materials, School of Materials Science and Engineering, Shaanxi Normal University

Nature Communications, 2017, vol. 8, issue 1, 1-9

Abstract: Abstract Perovskite CH3NH3PbI3 exhibits outstanding photovoltaic performances, but the understanding of the atomic motions remains inadequate even though they take a fundamental role in transport properties. Here, we present a complete atomic dynamic picture consisting of molecular jumping rotational modes and phonons, which is established by carrying out high-resolution time-of-flight quasi-elastic and inelastic neutron scattering measurements in a wide energy window ranging from 0.0036 to 54 meV on a large single crystal sample, respectively. The ultrafast orientational disorder of molecular dipoles, activated at ∼165 K, acts as an additional scattering source for optical phonons as well as for charge carriers. It is revealed that acoustic phonons dominate the thermal transport, rather than optical phonons due to sub-picosecond lifetimes. These microscopic insights provide a solid standing point, on which perovskite solar cells can be understood more accurately and their performances are perhaps further optimized.

Date: 2017
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DOI: 10.1038/ncomms16086

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