Thermoelectric transport properties of double layers phosphorene heterostructure
Phosphorene is a two-dimensional layered material with a special structure and has application prospects in the field of thermoelectrics.This study employed first-principles combined with density functional theory to investigate the thermal and electrical transport properties of bilayer heterostructures of phosphorene,comparing them with bilayer parallel phosphorene.The research revealed that the lattice thermal conductivity of phosphorene exhibits layer-dependent behavior due to interlayer van der Waals forces affecting out-of-plane phonon transport and increasing phonon group velocity.Disruption of crystal symmetry in bilayer antiparallel phosphorene leads to increased phonon scattering and decreased phonon group velocity,resulting in reduced lattice thermal conductivity.At 300 K,the lattice thermal conductivities for bilayer antiparallel phosphorene are Kzz=113.251 W/(m·K)and κAC=32.315 W/(m·K).Increasing the number of layers in phosphorene reduces bandgap size and carrier scattering while enhancing its electrical transport performance.Compared to monolayer phosphorene,bilayer antiparallel phosphorene demonstrates higher thermoelectric figure of merit values;at 800 K in the AC direction,an N-type bilayer antiparallel phosphorene achieves a ZT value as high as 2.336.This study provides theoretical insights and references for regulating the performance of related thermoelectric materials.
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