Physical Sciences and Mathematics Commons^™

Photo-Induced Charge Transport In Graphene And Semiconducting Wse2 Integrated With Zero-Dimensional Materials For Enhancing Optoelectronic Device Characteristics, Srishti Chugh

Open Access Theses & Dissertations

Two-dimensional (2D) materials encompass a diverse array of properties from the metallic-like character of graphene to the semiconducting nature of many of the transition metal dichalcogenides (TMDCs) such as tungsten diselenide (WSe2). These materials exhibit intriguing interactions with incoming radiation which makes them interesting for electronics and optoelectronics, especially given the high electron mobility and the ballistic nature of the electronic transport under certain conditions. In particular, the semiconducting TMDCs, such as WSe2, express an indirect-to-direct optical transition with scaling from the bulk to monolayers. Despite the enhanced optical absorption characteristics of monolayer WSe2 stemming from its direct band gap, …

Dft Study Of Adsorption Of Trimetallic Endohedral Fullerenes On Graphene, Nakul Nitin Karle

Open Access Theses & Dissertations

A density functional theory (DFT) study on the geometric and electronic structure of C60 and Sc3N@C80 along with their adsorption on pristine single layer graphene (SLG) is presented. C60 is found to adsorb in two nearly degenerate configurations: (i) with a pentagon facing the SLG, which is the most stable one, and (ii) with a hexagon facing the SLG in a face-to-face perfect alignment, rarely common in Ï?â??Ï? interactions, 0.06 eV higher in energy. The calculated binding energy of 0.76 eV, which includes dispersion effects, is in good agreement with previous theoretical and experimental reports. On the contrary, Sc3N@C80 adsorption …

Novel Endohedral Derivatives Of Sc3n@C2n (N = 34, 40) And Unique Tether Controlled Bis-Functionalization Of Fullerenes, Maira Raquel Ceron Hernandez

Open Access Theses & Dissertations

Since the discovery of fullerenes in 1985, their exohedral functionalization has been necessary to increase their solubility and explore their properties and potential applications in materials science and medicinal chemistry. This Thesis provides a short overview of the importance of electronic, size and shape complementarity in determining the structures of specific endohedral fullerene compounds. This is followed by a description of a new method for the separation of scandium nitride endohedral fullerenes Sc3N@C2n (n = 34, 39 and 40), and their monofunctionalization.

We also present the regioselective synThesis of easily isolable bis-derivatives of C60, C70, and M3N@Ih-C80 (M = Sc, …