Density functional theory (DFT) is a useful theoretical and computational tool for electronic structure calculations, which form the basis for the classification of materials into conductors, semiconductors or insulators. ...

An effect that is observed when an electron passes through a non-collinear magnetic textures such as skyrmion, the electron gets deviated as a result of the fictitious magnetic field generated by the skyrmion giving rise to ...

This research investigates the effects of bending on the electrical, optical, structural and mechanical properties of flexible organic photovoltaic (OPV) cells. Bulk heterojunction organic solar cells were fabricated on ...

This work presents the responses of optical properties and mechanical failure of layers of stretchable organic electronic structures under tension using analytical, simulations, and experimental techniques. The interfacial ...

The Maxwell equations of electrodynamics acquire an additional symmetry if one assumes the existence of hypothetical particles-magnetic monopoles, carrying a magnetic charge. The additional internal symmetry is the ...

In this study, Flexy energy analysis taking exergy analysis and heat recovery into account on performance has been performed. The effects of wasting heat on exhaust gas temperature and cooling engine, is analysed in terms ...

We theoretically investigated a phenomena arising from the interaction of femtosecond pulsed lasers with an Hydrogen atom. The phenomena of interest to us, is the High or der Harmonic Generation (HHG) of soft and hard-Xray ...

Femtosecond lasers represent an electromagnetic field with field intensities approaching and even exceeding atomic binding field. When irradiated on a target, the material responses change from linear to nonlinear within ...

The thesis presents the modelling and simulation of the rachet effect created by a spatio temporal asymmetry potential. The potential is a coupled spatial asymmetry sin wave and a rectangular pulse train. The effective ...

We present theoretical results of the study of H 2 S adsorption on gold cluster Au n (n = 1, 5) using density functional theory with Perdew-Burke-Ernzerhof (PBE) exchange-correlation energy functional. Minimum energy ...

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The thesis presents the modeling and simulation of three types of lasers namely; Semicondoctor laser, Solid state laser and CO 2 laser. The rate equations were derived and simulated to examine the dynamic behaviour of the ...

A two-dimensional hybrid material with graphene and hexagonal boron (h-BN) domain is considered as viable material for future generations of flexible electronic devices due to the tunable band gap, excellent mechanical and ...

The complexity of the microstructure of the active layer in organic photo- voltaics (OPVs) poses a unique challenge in improving the efficiency of OPV devices. Molecular dynamics (MD) simulation provides a direct route ...

The power conversion efficiency of perovskite solar cells has risen from as low as 3.8% to as high as 19.3% in just five years with yet a projected value of over 20% in the next few years by experimentalists. Such a ...

Most of the relevant research work has addressed the properties of internal solitons in a greatly simplified environment, usually in the framework of different versions of the two layer fluid. The simplest equation of this ...

The study of the structures and properties of organic materials for organic photovoltaic (OPV) applications and their interrelationships is a rapidly growing field of research, involving interdisciplinary efforts at the ...

Most anticancer drugs are polar, cytotoxic and have complicated structures which cause difficulty in their penetration through the cell membrane. This presents a serious problem in chemotherapy. Is it possible to use carbon ...

The possibility of enhancing directed transport for a driven quantum particle in the presence of noise is investigated. Specifically, we deal with cold atoms trapped in an asymmetric optical lattice potential (ratchet ...

In general, it is assumed in some non viscous flows that the flow velocity is constant at a cross-section. In this thesis, If we impose more realistic boundary conditions by, for example, introducing viscosity,and suction ...