ABSTRACT
This chapter highlights the role of theoretical modeling methods and calculation in developing the ALD research and describes how theoretical approaches might improve the effectiveness of experiments. These theoretical modeling methods also provide useful insights into the physics and chemistry of ALD. At this state, DFT can determine the electronic properties including partial charge of atoms, electron migration, band gap, density of state, mechanical properties, formation energy, magnetic properties, and optical properties. The several DFT strategies that may be used to determine a crystal's mechanical characteristics along with additional computational chemistry techniques that are currently being employed in this attempt. The accuracy and dependability of ALD simulations and modeling various hurdles remain. Experimental and theoretical methods can validate and improve ALD simulations and modeling. However, multi-scale modeling, data-driven modeling, integration of experimental and theoretical techniques, and standardization offer enormous potential for ALD simulations and modeling.
