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Title
The Investigation of the Electronic Properties of Si Based Heterojucntions: a First Principle Study of a-Si:H/c-Si and GaP/Si Heterojunctions
Description
In this dissertation, I investigate the electronic properties of two important silicon(Si)-based heterojunctions 1) hydrogenated amorphous silicon/crystalline silicon (a-Si:H/c-Si) which has already been commercialized in Heterojunction with Intrinsic Thin-layer (HIT) cells and 2) gallium phosphide/silicon (GaP/Si) which has been suggested to be a good candidate for replacing a-Si:H/c-Si in HIT cells in order to boost the HIT cell’s efficiency.
In the first part, the defect states of amorphous silicon (a-Si) and a-Si:H material are studied using density functional theory (DFT). I first employ simulated annealing using molecular dynamics (MD) to create stable configurations of a-Si:H, and then analyze the atomic and electronic structure to investigate which structural defects interact with H, and how the electronic structure changes with H addition. I find that H atoms decrease the density of mid-gap states and increase the band gap of a-Si by binding to Si atoms with strained bonds. My results also indicate that Si atoms with strained bonds creates high-localized orbitals in the mobility gap of a-Si, and the binding of H atoms to them can dramatically decrease their degree of localization.
In the second part, I explore the effect of the H binding configuration on the electronic properties of a-Si:H/c-Si heterostructure using density functional theory studies of models of the interface between a-Si:H and c-Si. The electronic properties from DFT show that depending on the energy difference between configurations, the electronic properties are sensitive to the H binding configurations.
In the last part, I examine the electronic structure of GaP/Si(001) heterojunctions and the effect of hydrogen H passivation at the interface in comparison to interface mixing, through DFT calculations. My calculations show that due to the heterovalent mismatch nature of the GaP/Si interface, there is a high density of localized states at the abrupt GaP/Si interface due to the excess charge associated with heterovalent bonding, as reported elsewhere. I find that the addition of H leads to additional bonding at the interface which mitigates the charge imbalance, and greatly reduces the density of localized states, leading to a nearly ideal heterojunction.
In the first part, the defect states of amorphous silicon (a-Si) and a-Si:H material are studied using density functional theory (DFT). I first employ simulated annealing using molecular dynamics (MD) to create stable configurations of a-Si:H, and then analyze the atomic and electronic structure to investigate which structural defects interact with H, and how the electronic structure changes with H addition. I find that H atoms decrease the density of mid-gap states and increase the band gap of a-Si by binding to Si atoms with strained bonds. My results also indicate that Si atoms with strained bonds creates high-localized orbitals in the mobility gap of a-Si, and the binding of H atoms to them can dramatically decrease their degree of localization.
In the second part, I explore the effect of the H binding configuration on the electronic properties of a-Si:H/c-Si heterostructure using density functional theory studies of models of the interface between a-Si:H and c-Si. The electronic properties from DFT show that depending on the energy difference between configurations, the electronic properties are sensitive to the H binding configurations.
In the last part, I examine the electronic structure of GaP/Si(001) heterojunctions and the effect of hydrogen H passivation at the interface in comparison to interface mixing, through DFT calculations. My calculations show that due to the heterovalent mismatch nature of the GaP/Si interface, there is a high density of localized states at the abrupt GaP/Si interface due to the excess charge associated with heterovalent bonding, as reported elsewhere. I find that the addition of H leads to additional bonding at the interface which mitigates the charge imbalance, and greatly reduces the density of localized states, leading to a nearly ideal heterojunction.
Date Created
2019
Contributors
- Vatan Meidanshahi, Reza (Author)
- Goodnick, Stephen Marshall (Thesis advisor)
- Vasileska, Dragica (Committee member)
- Bowden, Stuart (Committee member)
- Honsberg, Christiana (Committee member)
- Arizona State University (Publisher)
Topical Subject
Resource Type
Extent
173 pages
Language
Copyright Statement
In Copyright
Primary Member of
Peer-reviewed
No
Open Access
No
Handle
https://hdl.handle.net/2286/R.I.53591
Level of coding
minimal
Note
Doctoral Dissertation Electrical Engineering 2019
System Created
- 2019-05-15 12:26:36
System Modified
- 2021-08-26 09:47:01
- 2 years 8 months ago
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