PtS2/WSe2 heterostructure for thermoelectric and Li-ion battery Applications: A First-Principles study

Van der Waals' two-dimensional heterostructure engineering offers great potential in applications of electronic devices, battery applications, thermoelectric. Encouraged by the successful synthesis of PtS2/WSe2 heterostructure, we explore its potential in thermoelectric and Li-ion battery applications by first-principles calculations. Due to these multi-valley degenerate valence and conduction bands, a large power factor of 0.007 W/mK2 is attained. Due to the significant interface effect, PtS2/WSe2 heterostructure can strongly adsorb Li atoms with −2.69 eV adsorption strength on the middle of PtS2/WSe2 heterostructure layers. Also, an extremely fast Li diffusion rate was found in this heterostructure (as low as 20 meV), which is close to the recently reported MXene. Large theoretical volumetric storage capacity of 1283.98 mA h/cm3, in the meanwhile a rather low average Open-circuit voltage (0.07 V) also purports that PtS2/WSe2 heterostructure is a quite promising anode material in Li-ion batteries with high power densities and fast charge/discharge rates.