Browsing Materials Research Centre (MRC) by Subject "Research Subject Categories::NATURAL SCIENCES::Chemistry::Other chemistry"
Now showing items 1-20 of 21
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Accelerated search for thermoelectric and topological materials using first-principles and machine learning
In summary, we have performed first-principles calculations to study the topological phase transitions in chalcopyrite compounds as a function of hydrostatic pressure. These compounds are topological insulators in the ... -
Accelerated Search of Catalysts Using Density Functional Theory and Machine Learning
The need for clean and renewable energy resources has propelled the interest in designing new catalysts producing energy from renewable resources and alternate cleaner fuels such as hydrogen, methane, ammonia, ethylene, ... -
Alluaudite Battery Chemistry: Design and Exploration
Being one of the most promising technologies in human history, lithium-ion batteries (LIBs) have empowered our lives since their commercialization in 1991 by SONY®. However, all these applications need massive production ... -
Alluaudite Class of High-Voltage Cathodes for Sodium-Ion Battery Applications: A Synthesis, Structure, Property Correlation Study
The work presented in this thesis demonstrates alluaudites as a niche class of compounds forming the rich treasure house of sodium insertion hosts. The potential of this open frame-worked alluaudites is immense and ... -
Computational Modeling of two Dimensional Heterostructures for Optoelectronic and Catalytic Applications
Two-dimensional van der Waals (2D-vdW) materials have attracted significant attention for their unique and excellent properties. The properties of the 2D-vdW materials can be precisely engineered using various techniques ... -
Designing Metallo-Supramolecular Assemblies for Biomimetic Catalysis and Environmental Sustainability
Molecular self-assembly is ubiquitous in nature and plays a vital role in the emergence and maintenance of life. For example, DNA strands self-assemble into a double helix that stores genetic information. Likewise, ... -
Electrical and Opto-Electronic Devices Based on SnSe2 Thin Films
SnSe2 is a semiconductor with unique and interesting properties such as band gap with layer thickness dependence. Theoretically, it has been predicted that the band gap can be varied between 1.2 and 2.04 eV. This range of ... -
Electron Microscopy Investigations on Solution Grown Stannous Oxide Nanosheets
In this thesis, motivated by the possibility of studying rich scientific phenomena using morphology controlled single crystals, experimental observation of new features in the growth and structure of layered oxide materials ... -
Engineered Catalytic Metal—Metal-Oxide Nano-heterostructures for CO Oxidation
Owing to its interesting chemistry and toxic nature, catalytic oxidation of CO is of both fundamental and practical interest. Two applications, viz. CO conversion in the catalytic converters and pre-treatment of CO-rich ... -
Exploration of exfoliation, functionalization and properties of MXenes via first-principles and machine learning
The monolayers of early transition metal carbides and carbonitrides named MXenes are exfoliated from the corresponding bulk MAX phases (Mn+1AXn, M = early transition metal, A = group IIIA or IVA element and X = carbon ... -
Fabrication, micro-computed tomography based quantitative 3D microstructure evaluation of 3D printed bioceramic scaffolds and FE modelling of biomedical implant prototypes
In summary, this thesis provides the following outcomes: a) Formulation of novel powder-binder combination for 3D powder printing of resorbable bone-tissue scaffold. b) The effect of post-processing approach on the macro ... -
Insights into Structure-Property Relationships via First Principles and Machine Learning Approaches
The increasing concerns about a sustainable future demand accelerated design and development of new materials with enhanced properties. The process of material development immensely depends on the structure-to-property ... -
Investigation of 1D nanostructures and heterostructures using electron microscopy
Inorganic colloidal nanocrystals are extensively used in various fields such as electronics, sensing, photonics, thermoelectrics and catalysis. The intriguing properties of these colloidal nanocrystals can be attributed ... -
Methylammonium Lead Iodide thin lms grown by Pulsed Laser Deposition for Photodetector Applications
This thesis studies the fabrication and characterization of Methylammonium Lead Iodide perovskite thin films for photodetector applications. Unlike, any other perovskite halide material, Methylammonium Lead Iodide perovskite ... -
Nonpolar III-Nitrides Optoelectronic Devices by Plasma-Assisted Molecular Beam Epitaxy
III-Nitrides are excellent semiconductors very much suitable for modern electronic and optoelectronic applications specifically in the fields of solid-state lighting, solar cells, high power/frequency electronics and ... -
Rational Design of Efficient Catalysts using First-Principles and Machine Learning
Rising concerns about the impending energy crisis and environmental impact have garnered tremendous research interest in developing catalysts for sustainable fuel production and pollution abatement. However, the traditional ... -
Structural and Electrochemical Investigation of Fluoro(hydroxy)phosphate Based Cathode Materials for Secondary Batteries
Structural and electrochemical investigation of LiFePO4OH hydroxyphosphate material. The synthesis and structure of this material is explained. The hydrothermally synthesized material crystallizes in triclinic structure ... -
Structural and magnetic properties of Al-doped yttrium iron aluminum garnet and optical properties of Mn, Sr, Fe-doped ZnO prepared by solution combustion method
The structural and magnetic properties of Al substituted yttrium-iron garnet (Y3AlxFe5-xO12, x = 0, 0.1, 0.2, 0.3, 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6 and 1.8) ceramic powders synthesized using solution combustion method ... -
Synthesis and development of multifunctional carbonaceous nanostructures for magnetic, optical and catalytic applications
Owing to the ease of functionalization, low synthesis-cost and polymorphism, carbonaceous nanostructures such as carbon globules, nanotubes (CNTs) and graphene sheets emerged technologically as one of the most important ... -
Transition metal boride based multilayer solar selective coatings for concentrated solar power application
Renewable power technologies with zero CO2 emissions are the key to regulate the current global warming scenario. Solar energy is the most affordable and sustainable green energy source. One hour of solar radiation has ...