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Quantum-mechanical Ab-initio Calculations of the Properties of Wurtzite ZnO and its Native Oxygen Point Defects.

Lamichhane, Aneer
http://rave.ohiolink.edu/etdc/view?acc_num=bgsu153052961628062

Abstract Details

2018, Master of Science (MS), Bowling Green State University, Physics.
ZnO is an abundant wide band gap semiconductor with promising applications in optoelectronic technologies. Electronic and optical properties of this material depend critically on the physics of various defects which are very common in ZnO. Controlling those defects is the key to the development of ZnO-based applications, which is still a challenging process. This master thesis work is primarily concerned in studying the pristine ZnO and its native oxygen point defects. The objective is to study, investigate, measure and correlate the electronic, vibrational and thermal properties of the pristine ZnO and its native oxygen point defects, along with drawing necessary inferences for creating substantial theories. Further, the mode of study is the first-principles calculations performed with density functional theory, implemented in the VASP code using the GGA-PBE and LDA+U as functionals. A short discussion of these calculations will be given. At last, we perform a comparative study with these functionals in their application to compute the electronic, vibrational and thermal properties of the pristine ZnO and its native oxygen point defects.
Alexey Zayak (Advisor)
Alexey Zayak (Committee Chair)
Lewis Fulcher (Committee Member)
Marco Nardone (Committee Member)
108 p.
Physics
First-principles calculations; Pristine ZnO and its native oxygen point defects; GGA-PBE

Recommended Citations

Citations

  • Lamichhane, A. (2018). Quantum-mechanical Ab-initio Calculations of the Properties of Wurtzite ZnO and its Native Oxygen Point Defects. [Master's thesis, Bowling Green State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu153052961628062

    APA Style (7th edition)

  • Lamichhane, Aneer. Quantum-mechanical Ab-initio Calculations of the Properties of Wurtzite ZnO and its Native Oxygen Point Defects. 2018. Bowling Green State University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=bgsu153052961628062.

    MLA Style (8th edition)

  • Lamichhane, Aneer. "Quantum-mechanical Ab-initio Calculations of the Properties of Wurtzite ZnO and its Native Oxygen Point Defects." Master's thesis, Bowling Green State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu153052961628062

    Chicago Manual of Style (17th edition)

bgsu153052961628062
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© 2018, all rights reserved.
This open access ETD is published by Bowling Green State University and OhioLINK.