ABSTRACT
This work is mainly focused on the essential physical, chemical, and material properties and special functionalities of certain batteries, including the important theoretical simulations and high-resolution experimental measurements. Concerning lithium-ion-based batteries, the first-principles calculations and the machine learning method are available in fully exploring the diversified phenomena of cathode, anode, and electrolyte (solid and liquid states). Part of theoretical predictions is consistent with the measured results. As for the high-technique experiments, they are used to efficiently synthesize the anode (un-doped/doped/porous graphenes and nanocarbons), electrolyte (crystalline solid and ionic liquid) materials for lithium-ion batteries, silicon-nanowire-based hybrid solar cells, and perovskite ones. How to significantly enhance their performance is investigated in detail. The emergent issues are under the current studies.
