Sharif Digital Repository

The microstructure, morphology and quality of the perovskite organic-inorganic layer as an absorber layer in perovskite solar cells has a significant role on the efficiency and energy conversion of the device. Different solvent engineering methods have been employed to prepare the perovskite layer with the desired properties and thier reproducibility have been studied. Herein, we applied a two-step solution approach by solvent engineering method, using solvents such as isopropyl alcohol, acetone and thier mixture, for preparation of lead iodide films. Moreover, their metallurgical and photovoltaic properties were investigated. The impact of solvent engineering, using solvents such as... 

The development of Nanotechnology increasingly has elevated the urgency for the expansion of modern numerical and computational methods that have evaluating systems with capability at this scale. In spite of being fully capable of evaluating nanostructures, the existing techniques, such as Molecular Dynamics Methods, lack the ability to simulate large systems of practical size and time scales. Thus, being able to create a large model of realistic simulation, which is confined by the computational expense of the running Molecular Dynamics methods at hand, Coarse-Graining technique has recently become a very effective and beneficial method which refers to the development of simplified models of... 

In these days world, the increasing growth of Nanotechnology has caused to invent and create new numerical and also computational methods which have more abilities and capabilities for evaluating systems in this scale. Although Some techniques, such as Molecular Dynamics Methods are capable of evaluating nanostructures, lack the ability to simulate large systems of practical size and time scales which is the most important index during the simulation. Therefore, in order to be able to produce an acceptable exact simulation of a large model, simulation of which is limited by the computational cost of the current molecular dynamics methods at hand, Coarse-Graining technique has recently become... 

In this research, various molecular dynamics simulations have been carried out and sensitivity of the crack propagation process to the simulation parameters including the load pattern, maximum applied strain, temperature, loading frequency, and percentage of defects is investigated. Moreover, the crack propagation in poly-crystalline structure is studied using a larger model consisting of several atomic crystals and the effect of the presence of crystals on crack growth is investigated. In the next step, a novel coupling technique is developed in the continuum–atomistic multi-scale analysis of temperature field problems. In this manner, a new thermostat is introduced based on the single-atom... 

In the area of material studies, the atom structure models are the basis of all simulations and methods. With improvements in computers power, these models have become more consistent with experimental results. New theoretical methods combined with supercomputers assist to an understanding with detail and accuracy of material behavior at the atomic scale that leads to develop of the Computational Materials Science. Recently, developments in fields such as quantum mechanics, statistical physics, solid-state physics, quantum chemistry, computer science and graphics, allowed for faster computing which leads a powerful tool for material calculations and designs. New computer applications allow... 

Nowadays, biocompatible composites are being utilized as scaffolds supporting cell growth promotion and features with the aim of organs regeneration or substitution based on tissue engineering principals. Moreover, in order to improve bioscaffolds features and function, various two-dimensional composite fillers have been under investigation; for instance, Graphene, Boron nitride, Metal dichalcogenides and oxides and black phosphorous and also electrospinning is mentioned as one of the most compatible and conventional processes of scaffold design that is also the main method of fabrication in this study. In addition, it should be pointed that biocompatible polymers and particularly natural...