The use of computational modelling and simulation methodologies has grown in recent years as researchers try to understand the atomic layer deposition (ALD) process and create new microstructures and nanostructures. This review article explains and simplifies two simulation methodologies, molecular dynamics and the density functional theory (DFT), in solving atomic layer deposition problems computationally. We believe that these simulation methodologies are powerful tools that can be utilised in atomic layer deposition. DFT is used to solve problems in surface science and catalysis (predicting surface energy, adsorption energy, charge transfer, etc.), semiconductors (band structure, defect bands, band gap, etc.), superconductors (electron–phonon coupling, critical transition temperature), and molecular electronics (conductance, current–voltage characteristics). Molecular dynamics (MD) is used to predict the kinetic and thermodynamic properties of a material. Of interest in this article is a review where different material problems emanating from atomic layer deposition from these fields have been addressed by DFT and MD. Selected publications are discussed where DFT and MD have been successfully applied in atomic layer deposition (and related processes in some instances). The applications of DFT stretch from binding energy calculations of molecules and the solid band structure in chemistry and physics, respectively, computing the electron density up to determining the properties of a many-electron system. Also highlighted in this review study are the challenges that DFT and MD simulations must overcome.

Thin superconducting films have been a significant part of superconductivity research for more than six decades. They have had a significant impact on the existing consensus on the microscopic and macroscopic nature of the superconducting state. Thin-film superconductors have properties that are very different and superior to bulk material. Amongst the various classification criteria, thin-film superconductors can be classified into Fe based thin-film superconductors, layered titanium compound thin-film superconductors, intercalation compounds of layered and cage-like structures, and other thin-film superconductors that do not fall into these groups. There are various techniques of manufacturing thin films, which include atomic layer deposition (ALD), chemical vapour deposition (CVD), physical vapour deposition (PVD), molecular beam epitaxy (MBE), sputtering, electron beam evaporation, laser ablation, cathodic arc, and pulsed laser deposition (PLD). Thin film technology offers a lucrative scheme of creating engineered surfaces and opens a wide exploration of prospects to modify material properties for specific applications, such as those that depend on surfaces. This review paper reports on the different types and groups of superconductors, fabrication of thin-film superconductors by MBE, PLD, and ALD, their applications, and various challenges faced by superconductor technologies. Amongst all the thin film manufacturing techniques, more focus is put on the fabrication of thin film superconductors by atomic layer deposition because of the growing popularity the process has gained in the past decade.