Experimental and first-principles study of the electronic transport properties of strained Bi2Te3 thin films on a flexible substrate

Abstract

On the basis of an experimental and first-principles study, strain effects on the thermoelectric properties of bismuth telluride (Bi2Te3) thin films were investigated. Bi2Te3 thin films were deposited on flexible polyimide substrates using a radio frequency magnetron sputtering method at a substrate temperature of 200 °C. Prior to deposition, various compressive and tensile bending strains were applied to the films by changing the bending radii of the flexible substrates. The structural and thermoelectric properties of the completed samples were analyzed. It was found that the lattice parameters of all samples exhibited smaller values compared to that of standard data for Bi2Te3 (JCPDS 15-0863) because the substrates might have shrunk during the film deposition, indicated by the fact that all the samples presented various compressive lattice strains. A theoretical analysis was performed using the first-principles study based on density functional theory. We calculated the electronic band structures for Bi2Te3 with the different lattice strains and predicted the thermoelectric properties based on the semi-classical Boltzmann transport equation in the rigid band approximation. The lowest conduction band edge in the Bi2Te3 band structure narrowed as the compressive lattice strain increased, indicating that the effective mass became smaller. Finally, the experimentally measured thermoelectric properties were compared with those obtained by the calculation. It was found that the calculated results were in good agreement with the experimental results.