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

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

doi:10.1038/s41598-021-04234-3

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.

Highlights

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
In a Te-Bi2Te3/PEDOT:PSS hybrid film synthesized through a solution-phase reaction at low temperature, a power factor of 60.05 μW/ (m·K2) with a Seebeck coefficient of 93.63 μV/K and an electrical conductivity of 69.99 S/cm were reported by Bae et al[31]
C H3NH3SnI3 (MASnI3) is expected to exhibit low thermal conductivity compared with CH3NH3PbI3, with improved thermal properties obtained through chemical doping[41]

Summary

Introduction

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. In a Te-Bi2Te3/PEDOT:PSS hybrid film synthesized through a solution-phase reaction at low temperature, a power factor of 60.05 μW/ (m·K2) with a Seebeck coefficient of 93.63 μV/K and an electrical conductivity of 69.99 S/cm were reported by Bae et al[31] Based on these results, it can be concluded that the electronic properties of the interface between the organic and inorganic materials play a critical role in improving the ZT of organic–inorganic hybrid materials. It is possible to change the energy level near the Fermi level, and it is expected that the electric conductivity and Seebeck coefficient will be improved Such electronic state control can be performed more with perovskite than with PEDOT:PSS

Objectives

Methods

Results

Conclusion