Electronic Properties of Li₂S-Si Heterojunction

Rechargeable batteries have attracted a great deal of attention presently due to their application in portable devices, electric vehicles, and electricity storing from solar and wind energy. The interfacial resistance problems originated from the cathode-/anode-electrolyte interfaces. The Perdew-Burke-Ernzerhof generalized gradient approximation was used for the exchange-correlation functional. Spin-polarized calculations were performed for the geometry optimization and the calculation of the band structure. Many band-edge states, e.g., the extreme and saddle points in energy-wave-vector space, are created in the presence of heterojunctions. The active orbital hybridizations could be comprehended through the charge density difference and the spatial charge distributions. The rich and diversified orbital hybridizations in the chemical bonds are achieved from the spatial charge density fluctuations/charge density differences and atoms-/orbitals-decompound density of states. The chapter provides new combinations which are useful in lithium batteries as well as theoretical basic sciences.