The Effect of Biaxial Strain on The Thermoelectric Properties of 2D SiBi

By employing Density Functional Theory (DFT) calculations, the electronic and thermoelectric properties of 2D silicon bismuth (SiBi) materials were analyzed. The 2D SiBi structure was identified as a semiconductor with a bandgap of approximately 0.67 eV. Using Boltzmann transport equations for thermoelectric characterization, we determined that 2D SiBi exhibited significant Seebeck coefficients, reaching values of 1243.79 and 1217.23 µV/K for p-type and n-type doping, respectively. Notably, subjecting the material to a biaxial compressive strain of -1% under ambient conditions results in a considerable enhancement in the Seebeck coefficients, reaching 1361.75 and 1371.85 µV/K for p-type and n-type doping, respectively. These observations indicate that the strategic application of mechanical strain provides a practical pathway for improving the thermoelectric efficiency of 2D SiBi, thereby demonstrating its potential for integration into advanced thermoelectric devices.