First-principles study of transport properties in Cs(Pb,Sn,Ge)I3
Kumiko Yamamoto a, Jun Yamasaki a, Sasoshi Iikubo a
a Kyushu Institute of Technology, Japan, 204 Hibikino Wakamatsu-ku, Kitakyushu - Fukuoka, 808, Japan
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
Proceedings of International Conference on Perovskite and Organic Photovoltaics and Optoelectronics (IPEROP19)
Kyōto-shi, Japan, 2019 January 27th - 29th
Organizers: Hideo Ohkita, Atsushi Wakamiya and Mohammad Nazeeruddin
Poster, Kumiko Yamamoto, 132
Publication date: 23rd October 2018

 Organic-inorganic perovskite compounds exhibit interesting properties, such as high photoelectric conversion efficiency, and have been widely studied. The structural stability of B site substituted perovskite compounds was examined by first-principles calculations and the cluster expansion method[1]. At T = 0, the inorganic systems Cs(Pb,Sn)I3, Cs(Pb,Ge)I3, and Cs(Ge,Sn)I3 are stable, while the introduction of formamidinium and methylammonium destabilize the systems. In this study, the transport properties of the stable compounds in the B site substituted systems were examined by BoltzTraP calculation[2].

 From a ground state search by cluster expansion, the Cs(Pb,Sn)I3 system was demonstrated to adopt two stable structures, CsPb0.875Sn0.125I3 and CsPb0.125Sn0.875I3. The carrier concentration dependence of the Seebeck coefficients increased in the p-type region as the Pb content increased. On the other hand, electric and thermal conductivities increase with increasing Sn content. These transport properties increased with increasing at 300 K < T < 700 K. The relationship between the electronic state of the partial substituted structures and transport properties are discussed in detail herein. 

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