Optimizing the thermoelectric transport properties of bilayer phosphorene through biaxial strain engineering

Recent investigations have identified two-dimensional black phosphorene (BP), a semiconductor material, as a promising candidate for thermoelectric applications. However, its thermoelectric performance requires further enhancement. Through first-principle calculations combined with semi-classical Boltzmann transport theory, we systematically investigated the effects of biaxial strain (−2%–2%) on the thermoelectric properties of bilayer BP. For n-type bilayer BP under 2% tensile strain, the figure of merit reaches 1.04 at 300 K and remarkably increases to 4.03 at 800 K. This study demonstrates that tensile strain engineering significantly enhances the thermoelectric performance of bilayer phosphorene, highlighting its potential for advanced energy conversion applications.