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Recent studies demonstrate that novel 2D triphosphides semiconductors possesshigh carrier mobility and promising thermoelectric performance, while thecarrier transport behaviors in 2D semimetal triphosphides have never beenelucidated before. Herein, using the first-principles calculations andBoltzmann transport theory, we reveal that the electron-phonon coupling can besignificant and thus greatly inhibits the electron and phonon transport inelectron-doped BP3 and CP3. The intrinsic heat transport capacity of flexuralacoustic phonon modes in the wrinkle structure is largely suppressed arisingfrom the strong out-of-plane phonon scatterings, leading to the low phononthermal conductivity of 1.36 and 5.33 W/(mK) for BP3 and CP3 at roomtemperature, and at high doping level, the enhanced scattering from electrondiminishes the phonon thermal conductivity by 71% and 54% for BP3 and CP3,respectively. Instead, electron thermal conductivity shows nonmonotonicvariations with the increase of doping concentration, stemming from thecompetition between electron-phonon scattering rates and electron groupvelocity. It is worth noting that the heavy-doping effect induced strongscattering from phonon largely suppresses the electron transport and reduceselectron thermal conductivity to the magnitude of phonon thermal conductivity.This work sheds light on the electron and phonon transport properties insemimetal triphosphides monolayer and provides an efficient avenue for themodulation of carrier transport by doping-induced electron-phonon couplingeffect.

Large modulation of thermal transport in 2D semimetal triphosphides by doping-induced electron-phonon coupling