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Materials Science and Engineering

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New Jersey Institute of Technology

Theses/Dissertations

Density functional theory

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Electro-Chemo-Mechanics Of The Interfaces In 2d-3d Heterostructure Electrodes, Vidushi Sharma Dec 2021

Electro-Chemo-Mechanics Of The Interfaces In 2d-3d Heterostructure Electrodes, Vidushi Sharma

Dissertations

Unique heterostructure electrodes comprising two-dimensional (2D) materials and bulk three dimensional (3D) high-performance active electrodes are recently synthesized and experimentally tested for their electrochemical performance in metal-ion batteries. Such electrodes exhibit long cycle life while they also retain high-capacity inherent to the active electrode. The role of 2D material is to provide a supportive mesh that allows buffer space for volume expansions upon ion intercalation in the active material and establishes a continuous electronic contact. Therefore, the binding strength between both materials is crucial for the success of such electrodes. Furthermore, battery cycles may bring about phase transformations in the …


Experimental And Computational Studies Of Functionalized Carbon Nanotubes For Use In Energy Storage Devices And Membranes, Emine S. Karaman Dec 2021

Experimental And Computational Studies Of Functionalized Carbon Nanotubes For Use In Energy Storage Devices And Membranes, Emine S. Karaman

Dissertations

Electrolytes with good interfacial stability are a crucial component of any electrochemical device. The development of novel gel polymer electrolytes (GEs) with good interface stability and better manufacturability is important for the development of the next generation electrochemical devices. Gel electrolytes are hybrid electrolyte materials, combining benefits of both liquid and solid systems. Compared with liquid and solid electrolytes, GEs open new design opportunities and do not require rigorous encapsulation methods. In this dissertation, studies on functionalized carbon nanotubes (fCNTs) and graphene oxide (GO) doped polyvinyl alcohol (PVA) based gel electrolytes (GEs) are reported. The ionic conductivity and mechanical strength …


First-Principles Density Functional Theory Studies On Perovskite Materials, Aneer Lamichhane May 2021

First-Principles Density Functional Theory Studies On Perovskite Materials, Aneer Lamichhane

Dissertations

Perovskites are a family of materials with a diverse combination of different elements. As a consequence, they exhibit numerous functionalities such as pyroelectric, piezoelectric, ferroelectric, and ferromagnetic with applications in photovoltaic cells, LEDs, superconductivity, colossal magneto-resistance, and topological insulators. After 2009, perovskites have gained notoriety as suitable materials for solar cells and alternative candidates to silicon-based conventional solar cells. Generally, oxide perovskites exhibit good dielectric properties, halide perovskites display good photonic qualities, and chalcogenide perovskites are used in applications in solid-state lighting, sensing, and energy harvesting. In this dissertation, various types of perovskites ranging from oxide to halide are investigated …


Atomic And Electronic Structure Studies Of Nano-Structured Systems : Carbon And Related Materials, Sumit Saxena Aug 2010

Atomic And Electronic Structure Studies Of Nano-Structured Systems : Carbon And Related Materials, Sumit Saxena

Dissertations

Modeling in the framework of density functional theory has been conducted on carbon nanotubes and graphene nano-structures. The results have been extended to non-carbon systems such as boron nanostructures. Computational studies are complemented by experimental methods to refine the structural models and obtain a better understanding of the electronic structure.

It is observed that the zigzag edged bilayered graphene nanoribbons are highly unstable as compared to their armchair counterparts. A novel approach has been proposed for the patterning of chirality/diameter controlled single walled carbon nanotubes. Nanotube formation is found to be assisted by edge ripples along with the intrinsic edge …