First-Principles study of defects in transparent conducting oxide materials
Abstract
The study of defects and impurities is an important area in semiconductor physics. Defects can be used to control the electronic and optoelectronic properties of materials. However, to achieve such control, knowledge of the fundamental processes that control doping is necessary. First-principles calculations have already made important contributions to the understanding of these fundamental processes of doping in different semiconductors. An important class of materials with an already widespread application area is the transparent conducting oxides (TCOs). These materials combine electrical conductivity and optical transparency and are essential for photovoltaic and optoelectronic applications. The electronic structure of TCOs has therefore been a subject of interest for a long time. In this thesis we provide a first-principles study of defects in TCO materials using density functional theory (DFT). An introduction to TCO materials, their properties, fabrications, and applications are presented in chapter 1. It is followed by a general explanation of the basics of DFT, a quantum mechanical approach for ground state calculations, in chapter 2. Then in chapter 3, different kinds of defects are classified and some important issues such as donor, acceptor, shallow, deep, formation energy, transition level, optical and thermal ionization energies are introduced. In chapter 4, we have used first principles calculations based on DFT to study point defects in CdO within the local density approximation and beyond (LDA+U). Chapter 5 presented the electronic structure and formation energies of group III elements (Al, Ga, In) doped in ZnO. Then in chapter 6, the effect of the presence of both hydrogen and an extrinsic defect (Al, Ga or In) in ZnO is studied. In chapter 7, ZnM2O4 (M=Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides and the formation energies of acceptor-like defects are reported with an advanced hybrid exchange-correlation functional (HSE06). Finally in the last chapter of this thesis, chapter 8, we propose a method to determine the transition levels between different charge states without explicitly the formation energy of a defect in a charged state.
- Publication:
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Ph.D. Thesis
- Pub Date:
- 2014
- Bibcode:
- 2014PhDT.......309A
- Keywords:
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- Condensed matter physics;Materials science