Realization of high thermoelectric performance of black phosphorus / black arsenic hybrid heterojunction nanoscale devices by interface engineering

Interlayer coupling modulated for thermoelectric transport characterization of black arsenic nanoscale devices

“…The phonon thermal conductance varies similarly with the phonon transmission spectra, as that T ph and κ ph shown in equation (10). The temperature range is considered in 0-600 K, we find that M 0 -M 4 increases rapidly with increasing temperature in 0-300 K and M 0 > M 2 > M 3 > M 4 , and the growth rate slows down significantly in the range of 300-600 K. Moreover, when the temperature stabilizes at 500-600 K, the phonon thermal conductance is nearly 300 pW K −1 , this is similar to previous report [45].…”

“…The thermal conductance is contributed by both the electron thermal conductance (κ el ) and phonon thermal conductance (κ ph ). All models were saturated with hydrogen to avoid the effects of dangling bonds [43][44][45]. Each device has double electrodes with 2 × 2 supercell, The central scattering region is 2 × 8 supercell and their optimized interlayer heights are also shown in figures 1(c)-(f).…”

“…M 2 has a slightly reduced phonon transmission capability compared to M 0 , most likely due to the fact that a small fraction of phonons in M 2 rely on interfacial transmission, so interfacial scattering occurs, which finally leads to the phonon thermal conductance of M 2 being less than that of M 0 . Compared to M 2 , M 3 is more weakly coupled, and all phonon transmissions need to undergo an interfacial scattering [45], which makes it difficult to transmit phonons from the left electrode to the right electrode. Furthermore, due to M 4 has the weakest coupling, phonons undergo two interfacial scatterings during transmission, which further weakens their transmission ability compared to M 3 .…”