Two-dimensional materials in energy-related applications

ABSTRACT:

Improved batteries fuel the electronic devices and vehicles revolution, and thermoelectric devices promise electrical power from waste heat. Efficient energy conversion and storage require novel materials such as two-dimensional (2D) materials composed of stacked sheets where each molecule-thin sheet has properties not found in conventional three-dimensional materials. In this respect, we investigated the material properties of two-dimensional materials in order to identify the most promising candidate materials and systems for the energy-related applications, including thermoelectric, piezoelectric, and batteries, of 2D materials via state-of-the-art computational calculations using density functional theory (DFT), density functional perturbation theory, and the Boltzmann transport equation.