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Influence of Molecular Polarizability on the Active Layer of Organic Photovoltaic Cells: A case study of Poly(3-hexylthiophene)
(2013-05-13)
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 ...
Femtosecond Laser Surface Texturing of Materials for Various Applications
(2013-05-13)
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 ...
Simulation of Carbon Nanotube Growth
(2013-05-13)
The basic understanding of the underlying techniques of growing Carbon Nanotubes (CNTs) with a specific chirality is still obscure and needs to be understood so as to properly harness its potentials. Using both Classical ...
Nonlinear Effect in-flow in Porous Duct
(2013-05-13)
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 ...
Development of a Correction Term for the Kinetic Energy Density Functional
(2014-12-15)
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. ...
Towards a New Exchange-Correlation Density Functional for more Accurate Band Gap Predictions
(2016-06-17)
Density-Functional Theory (DFT) offers a simplification to electronic structure problems by using the electron density instead of the wave-function. Unlike the wave-function which is a function of 3N variables (excluding ...
Calculations of Phonons and Phonon Dispersion in Lifep Pnictide Superconductor
(2010-12-20)
Not too long ago(2008),a new pnictide Superconductor free from arsenic was discovered–LiFeP. It belongs to the family of the so called ‘111’ type iron Superconductor. It has unique characteristics in its normal state which ...
Limiting Efficiency of Perovskite Solar Cells
(2014-12-15)
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 ...
Performance Optimization of Tin Halide Perovskite Solar Cells Via Numerical Simulation
(2014-12-15)
Organic-inorganic hybrid perovskite solar cells have attracted great attention in the photovoltaic research community in recent years due to its ease of processing, low cost of production, superb light-harvesting ...
Molecular Dynamics Simulation of Transport of Encapsulated Drug Through a Lipid Bilayer
(2014-12-15)
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 ...