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

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.

Effect of Nanoscale in Situ Interface Welding on the Macroscale Thermal Conductivity of Insulating Epoxy Composites: A Multiscale Simulation Investigation

“…So far, the ITR of the two-phase interface has been predicted using the atomistic Green’s function method, − molecular dynamics simulation, − the acoustic mismatch model, and the diffuse mismatch model, at the nanoscale. Different from the simple two-phase interface, the solder-welded filler–filler interface is actually a more complex three-layer interface structure, including two filler–solder interfaces and the pure solder layer.…”