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Simulations and Electronic Structure of Disordered Silicon and Carbon Materials

Li, Yuting
http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1395410498

Abstract Details

2014, Doctor of Philosophy (PhD), Ohio University, Physics and Astronomy (Arts and Sciences).
Urbach tails are the exponential band tails observed universally in impure crystals and disordered systems. Evidence has been provided that the topological origin of the Urbach tails in amorphous materials are filaments formed by short or long bonds[20]. One aspect of my work focuses on the size eff ects and choice of Hamiltonian with respect to the structure of the Urbach tails. The dynamical properties of filaments have been studied by performing Molecular Dynamics simulation under constant temperature. The response of filaments under external pressure has also been explored. The second portion of this dissertation is about carbon in two-dimensional sp2 phases. Carbon has shown itself to be the most flexible of atoms, crystallizing in divergent phases such as diamond and graphite, and being the constituent of the entire zoo of (locally) graphitic balls, tubes, capsules and possibly negative curvature analogs of fullerenes, the Schwartzites. In this part, we explore topological disorder in three-coordinated networks including odd-membered rings in amorphous graphene, as seen in some experimental studies. We start with the Wooten-Weaire-Winer models due to Kumar and Thorpe, and then carry out ab-initio studies of the topological disorder. The structural, electronic and vibrational characteristics are explored. We show that topological disorder qualitatively changes the electronic structure near the Fermi level. The existence of pentagonal rings also leads to substantial puckering in an accurate density functional simulation. The vibrational modes and spectra have proven to be interesting, and we present evidence that one might detect the presence of amorphous graphene from a vibrational signature. We also explore the energy landscape of amorphous graphene and report the eigenstates near the Fermi level.
David Drabold (Advisor)
Gang Chen (Committee Member)
Eric Stinaff (Committee Member)
Jeffrey Rack (Committee Member)
113 p.
Condensed Matter Physics; Physics
amorphous material; Urbach tails; schwarzite; amorphous graphene; electronic properties; phonon modes; potential energy landscape

Recommended Citations

Citations

  • Li, Y. (2014). Simulations and Electronic Structure of Disordered Silicon and Carbon Materials [Doctoral dissertation, Ohio University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1395410498

    APA Style (7th edition)

  • Li, Yuting. Simulations and Electronic Structure of Disordered Silicon and Carbon Materials. 2014. Ohio University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1395410498.

    MLA Style (8th edition)

  • Li, Yuting. "Simulations and Electronic Structure of Disordered Silicon and Carbon Materials." Doctoral dissertation, Ohio University, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1395410498

    Chicago Manual of Style (17th edition)

ohiou1395410498
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© 2014, all rights reserved.
This open access ETD is published by Ohio University and OhioLINK.
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