Theoretical investigation of electronic and thermoelectric properties of 2D pentagonal nanomaterial BeP2 by density functional theory

In this study, using the density functional theory and the semiclassical Boltzmann transport equation, the electronic and thermoelectric properties of two-dimensional (2D) pentagonal nanomaterial BeP2 are calculated. According to our results, 2D pentagonal nanomaterial BeP2 indicates an indirect band gap semiconductor with the value of 0.28 eV. The thermoelectric study shows an excellent thermoelectric performance of the 2D BeP2 monolayer with a high figure of merit, so that, the nanomaterial of BeP2 is a p-type semiconductor, and Seebeck coefficient and figure of merit at room temperature were obtained as 308 µV/K and 0.9, respectively. It is expected that in the future, the pentagonal nanomaterial BeP2 will be a perfect candidate for high-performance thermoelectric materials.