van Thanh, VuongVuongvan Thanhvan Truong, DoDovan TruongTUAN HUNG NGUYEN2025-09-242025-09-242024https://www.scopus.com/inward/record.uri?eid=2-s2.0-85183608221&doi=10.1016%2Fj.surfin.2023.103829&partnerID=40&md5=48d870c158a740d02b9f239aee76f957https://scholars.lib.ntu.edu.tw/handle/123456789/732294A two-dimensional (2D) material with high thermoelectric (TE) performance is of great interest for the energy conversion device. In this study, by using first-principles calculations, we show that the Janus 2D B<inf>2</inf>P<inf>6</inf> has an extremely high TE power factor of 0.10 and 0.07 W/mK2 for p-type and n-type at room temperature, respectively, which are higher than that of conventional 2D TE materials. We also investigate lattice thermal conductivity, κ<inf>ph</inf>, of B<inf>2</inf>P<inf>6</inf> by using the Boltzmann transport theory with phonon–phonon interaction. With κ<inf>ph</inf> of 41.45 and 133.3 W/mK for the armchair and zigzag directions, respectively, the optimized values of the TE figure of merit are up to 0.7 at 900 K. Moreover, the Janus 2D B<inf>2</inf>P<inf>6</inf> exhibits anisotropic mechanical properties, in which the ideal strength of B<inf>2</inf>P<inf>6</inf> is 10.7 and 18.63 N/m for the armchair and zigzag directions, respectively. Thus, our results suggest that the Janus 2D B<inf>2</inf>P<inf>6</inf> is the potentially promising flexible anisotropic TE material.2d Janus MaterialsDensity Functional TheoryIdeal StrengthThe Boltzmann Transport TheoryThermoelectricityjournal article10.1016/j.surfin.2023.1038292-s2.0-85183608221