Electronic structure and thermal conductance of the MASnI3/Bi2Te3 interface: a first-principles study

Masayuki Morimoto, Shoya Kawano, Shotaro Miyamoto, Koji Miyazaki, Shuzi Hayase, Satoshi Iikubo

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

To develop high-performance thermoelectric devices that can be created using printing technology, the interface of a composite material composed of MASnI3 and Bi2Te3, which individually show excellent thermoelectric performance, was studied based on first-principles calculations. The structural stability, electronic state, and interfacial thermal conductance of the interface between Bi2Te3 and MASnI3 were evaluated. Among the interface structure models, we found stable interface structures and revealed their specific electronic states. Around the Fermi energy, the interface structures with TeII and Bi terminations exhibited interface levels attributed to the overlapping electron densities for Bi2Te3 and MASnI3 at the interface. Calculation of the interfacial thermal conductance using the diffuse mismatch model suggested that construction of the interface between Bi2Te3 and MASnI3 could reduce the thermal conductivity. The obtained value was similar to the experimental value for the inorganic/organic interface.

Original languageEnglish
Article number217
JournalScientific reports
Volume12
Issue number1
DOIs
Publication statusPublished - Dec 2022

All Science Journal Classification (ASJC) codes

  • General

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