Browsing Dissertations & Theses by Author "Huda, Muhammad N."
Now showing items 1-7 of 7
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A Density Functional Theory Guide To High Quality Modification Of Mixed Metal Oxides Used For Photocatalytic Water Splitting
Mayfield, Cedric Leon (Physics, 2015)Phase stability and charge transport of pristine and transition metal alloyed bismuth titanate (Bi2Ti2O7, a.k.a. BTO), a photocatalytic water splitter, has been studied using the generalized gradient approximated density ... -
A FIRST PRINCIPLES BASED APPROACH TO STABILIZE Cu2S FOR EFFICIENT SOLAR ABSORBER MATERIAL
Barman, Sajib Kumar; 0000-0003-4129-7202 (2019-05-14)Cu2S is an important low-cost, earth-abundant and non-toxic material which has shown its potential in the field of photovoltaics. Experimentally known band gaps of this material vary between 1.1-1.2 eV, which are suitable ... -
The Electronic Properties Of Noble Metal Doped Silicon Nanocrystals Using Hybrid Density Functional Theory
Mayfield, Cedric Leon (Physics, 2013-07-22)One of the most challenging issues in semiconductor physics is to engineer band structures for a particular device. Contemporary photovoltaic (PV) and photoelectrochemical (PEC) devices rely on defect energy levels and ... -
First Principles Study Of Ga-stabilized δ-Pu Bulk And Surfaces
Hernandez, Sarah ChristinePlutonium (Pu) metal is highly reactive toward environmental gases and corrodes at a high rate. Due to this inevitable process, containers used to store Pu-based materials may experience catastrophic failure, subsequently ... -
Predicting A New Quaternary Photocatalyst Suitable For PEC Process To Produce Hydrogen And Determnation of Its Structural, Electronics, And Optical Properties Using Density Functional Theory
Sarker, Pranab (Physics, 2013-07-22)Our present work represents a comprehensive theoretical and computational research in quest for predicting new photocatalysts suitable for photoelectrochemical process (PEC) to produce hydrogen by splitting water. We predict ... -
PREDICTING STABLE CRYSTAL STRUCTURES AND THEIR ELECTRONIC PROPERTIES OF Si-RICH SILICON CARBIDE BY FIRST PRINCIPLE CALCULATION
Alkhaldi, Noura (2017-06-08)Silicon carbide has become an attractive semiconductor material with its high stability. It has been used in variety of fundamental aspects and applications such as photovoltaic solar cells due to its unique properties, ... -
THEORETICAL PREDICTION OF MATERIALS FOR EFFICIENT CONVERSION OF SOLAR ENERGY
Sarker, Pranab; 0000-0001-9283-6398 (2015-12-07)Our present work represents a systematic theoretical and computational research to find an affordable material for solar energy application using density functional theory (DFT) and post-DFT such as DFT+U and DFT-HSE06. ...