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Model Design and Analysis for Amorphous Materials

Cai, Bin
http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1311192632

Abstract Details

2011, Doctor of Philosophy (PhD), Ohio University, Physics and Astronomy (Arts and Sciences).
In this work, I first introduce various modeling methods for amorphous materials. I discuss "melt-and-quench", computer alchemy and building block techniques for ab-initio modeling; RMC and INVERT for biased modeling. Based on these modeling methods, I present atomistic models for a-InN, a-GaN, a-Ge2Sb2Te5, g-Ge2As4Se4, g-AsGe0.8Se0.8, a-GeO2, a-H2O and B or P doped a-Si:H. By applying different analysis methods, I discuss the structural and electronic properties of these materials. I show a tetrahedral network with a tiny electronic gap for a-InN. The a-GaN model exhibits a similar network with a-InN but with a bigger gap. In the study of a-Ge2Sb2Te5, I track the dynamic changes of network at 500 K, and correlate the structural changes in the course of the simulation with changes in electronic structure. For g-Ge2As4Se4 and g-AsGe0.8Se0.8, I found that the 8-N rule is often violated in these two ternary chalcogenide glasses. I conclude that a-GeO2 models exhibit similar tetrahedral structure with a-SiO2. The low density a-H2O model could be described as water molecules are packed in a way such that O atom with its first four O neighbors forms a tetrahedral structure with medium range order. The mechanism of H passivation in B or P doped a-Si:H are also discussed.
David Drabold (Committee Chair)
Peter Jung (Committee Member)
Gang Chen (Committee Member)
Ralph Whaley (Committee Member)
Xiaodong Zhang (Committee Member)
112 p.
Condensed Matter Physics
Amorphous semiconductor and glass; Ab-initio Modeling; Invariant Environment Refinement Technique; Electronic Structure

Recommended Citations

Citations

  • Cai, B. (2011). Model Design and Analysis for Amorphous Materials [Doctoral dissertation, Ohio University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1311192632

    APA Style (7th edition)

  • Cai, Bin. Model Design and Analysis for Amorphous Materials. 2011. Ohio University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1311192632.

    MLA Style (8th edition)

  • Cai, Bin. "Model Design and Analysis for Amorphous Materials." Doctoral dissertation, Ohio University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1311192632

    Chicago Manual of Style (17th edition)

ohiou1311192632
932
© 2011, all rights reserved.
This open access ETD is published by Ohio University and OhioLINK.