Thermal/electric transmission properties regulation of armchair-phosphorene nanoscale devices based on defect engineering

Abstract

Reducing thermal conductance is an effective way to improve thermoelectric performance, which remains a challenge due to the restrictive relationship between conductance and electron thermal conductance. Based on density functional theory (DFT) and first-principles calculations combined with Nonequilibrium Green’s function method, thermoelectric properties of armchair phosphorene nanoribbons (APNRs) with divacancy (DV) defects at different positions have been investigated. The results show that defect introduction can effectively capture phonon transport behavior thereby reducing phonon thermal conductance. Thermoelectric properties of phosphorene nanodevices can be further enhanced by introducing multiple edge DV defects to construct multiple defect sequences. Meanwhile, APNRs have unique central electron transport properties, and introduction of edge defects can significantly reduce thermal conductance to synergistically regulate thermoelectric conversion performance without destroying electron transport channel of the devices. Based on phonon local resonance effect, side branching structure induced by spaced-defect sequence makes heat dissipation behavior surged, which further superimposes the effect on reducing thermal conductance of the nanodevices. Finally, a double-edged spaced-defect sequence is constructed with a theoretically predicted ZT value of 0.94, which is more than two times compared to intact nanoribbon system. The above theoretical studies provide profound theoretical support for the development of high-performance thermoelectric nanodevices.

Keywords

defect / thermoelectric properties / center electron transport / vibrational inverse participation ratio / density functional theory

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Central South University