The materials class of skutterudites is one of the promising thermoelectric materials due to its decent electronic properties and cage-like structural feature that can be filled with guest atoms. First principles calculations have been performed in order to investigate electronic band structures and related transport properties of pnictogen-substitued skutterudites filled with alkaline-earth elements (MxCo4A6Te6 where M=Ca, Sr, or Ba, A=Ge or Sn, and x=0.5 or 1). The Seebeck coefficient and the power factor, which are electronic transport properties related to thermoelectricity, are computed by using the Boltzmann transport formalism within the constant-relaxation-time-approximation. The results are compared against the corresponding properties of the unfilled pnictogen-substitued ternary skutterudites (CoA1.5Te1.5) to identify the effects of filling, based on which the potential of filled pnictogen-substituted skutterudites for thermoelectric applications is evaluated. The possible changes in the ionic character of the interatomic bonding, which was suspected to be an important scattering source, are probed by analyzing the projected density of states.

Thermoelectric materials based on non-toxic and earth-abundant elements are important from the viewpoint of energy harvesting from the widely-spread waste heat. We have investigated the thermoelectric properties of Cu9Fe9S16, known as the natural mineral mooihoekite or talnakhite. Seebeck coefficient shows a large negative value of about -140 μV/K around room temperature. Thermal conductivity is found to be as small as 2.0 W/Km above 100 K, which is attributed to the large unit cell and the complicated crystal structure. Our results indicate that Cu9Fe9S16 can make a high-performance and environmentally-friendly thermoelectric material if the concentration of carriers, especially holes, is reduced.

We have quantified lithium dendrite growth in an optically accessible symmetric Li-metal cell, charged under imposed temperatures on the electrode surface. We have found that the dendrite length measure is reduced up to 43% upon increasing anodic temperature of about 50°C. We have deduced that imposing higher temperature on the electrode surface will augment the reduction rate relative to dendritic peaks and therefore lithium holes can draw near with the sharp deposited tips. We have addressed this mechanism via fundamentals of electrochemical transport.