Thermoelectric and mechanical properties of Ag nanowire doped single crystal SnSe
In order to investigate the effect of Ag nanowire doping on the thermoelectric and mechanical properties of single-crystal SnSe,a theoretical model of a ID-3D composite structural system was developed.The energy bands,density of states,relative mass of carriers,phonon group velocity and elastic constants of the Ag nanowire doped system was calculated based on the first principles of density functional theory.The effects of Ag nano wire doping on the thermoelectric conversion performance and mechanical properties were investigated in terms of microscopic feature variations.The results show that with the increase of Ag nanowire doping concentration,the band gap of the system decreased gradually,and the conduction band had a significant increase,which improved the carrier mobility and was favorable for the increase of electrical conductivity.The relative mass of the carriers showed a trend of increasing first and then decreasing,and compared with the undoped SnSe,the Seebeck coefficient of the material was significantly increased.The phonon group velocity gradually decreased,and the thermal conductivity decreased,which was favorable for the improvement of the thermoelectric properties.The bulk modulus and shear modulus of Ag nanowire doped SnSe were smaller than those of undoped SnSe,and the plasticity and toughness of the material were gradually strengthened,and the mechanical properties of SnSe were improved.
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