Density Functional Theory: An Investigative and Predictive Tool for the Study of 2D Materials

Abstract

Material characterization involves identification of material properties for synthesized material. Density Functional theory can evaluate material properties for diverse compositions, configurations, and morphology prior to material synthesis, thereby, gauging applicability of novel materials. This chapter includes an introductory and stepwise recipe for studying novel 2D materials using DFT, starting from establishing the synthesizability of a material, followed by understanding of its structural, electronic, optical, and mechanical properties and finally evaluating its applicability in varied application like catalysis, energy storage, energy production, sensing, super-capacitance, electronics, spintronics etc. Current chapter also includes charts that provide methodical guidelines to determine material applicability for popular applications.