Stress effect on lattice thermal conductivity of anode material NiNB_(2)O_(6)for lithium-ion batteries

The thermal transport properties of NiNB_(2)O_(6)as anode material for lithium-ion battery and the effect of strain were studied by machine learning interatomic potential combined with Boltzmann transport equation.The results show that the lattice thermal conductivity of NiNB_(2)O_(6)along the three crystal directions[100],[010],and[001]are 0.947 W·m^(-1)·K^(-1),0.727 W·m^(-1)·K^(-1),and 0.465 W·m^(-1)·K^(-1),respectively,indicating the anisotropy of the lattice thermal conductivity of NiNB_(2)O_(6).This anisotropy of the lattice thermal conductivity stems from the significant difference of phonon group velocities in different crystal directions of NiNB_(2)O_(6).When the tensile strain is applied along the[001]crystal direction,the lattice thermal conductivity in all three directions decreases.However,when the compressive strain is applied,the lattice thermal conductivity in the[100]and[010]crystal directions is increased,while the lattice thermal conductivity in the[001]crystal direction is abnormally reduced due to the significant inhibition of compressive strain on the group velocity.These indicate that the anisotropy of thermal conductivity of NiNB_(2)O_(6)can be enhanced by the compressive strain,and reduced by the tensile strain.

Simulations of monolayer SiC transistors with metallic 1T-phase MoS_(2) contact for high performance application

We preform a first-principles study of performance of 5 nm double-gated(DG)Schottky-barrier field effect transistors(SBFETs)based on two-dimensional SiC with monolayer or bilayer metallic 1T-phase MoS_(2) contacts.Because of the wide bandgap of SiC,the corresponding DG SBFETs can weaken the short channel effect.The calculated transfer characteristics also meet the standard of the high performance transistor summarized by international technology road-map for semiconductors.Moreover,the bilayer metallic 1T-phase MoS_(2) contacts in three stacking structures all can further raise the ON-state currents of DG SiC SBFETs in varying degrees.The above results are helpful and instructive for design of short channel transistors in the future.