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The Investigation of the Electronic ...

Meidanshahi, Reza Vatan.

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The Investigation of the Electronic Properties of Si Based Heterojucntions: A First Principle Study of a-Si:H/c-Si and GaP/Si Heterojunctions.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	The Investigation of the Electronic Properties of Si Based Heterojucntions: A First Principle Study of a-Si:H/c-Si and GaP/Si Heterojunctions./
作者:	Meidanshahi, Reza Vatan.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
面頁冊數:	174 p.
附註:	Source: Dissertations Abstracts International, Volume: 80-11, Section: B.
Contained By:	Dissertations Abstracts International80-11B.
標題:	Computational physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13859596
ISBN:	9781392136683

The Investigation of the Electronic Properties of Si Based Heterojucntions: A First Principle Study of a-Si:H/c-Si and GaP/Si Heterojunctions.
Meidanshahi, Reza Vatan.

The Investigation of the Electronic Properties of Si Based Heterojucntions: A First Principle Study of a-Si:H/c-Si and GaP/Si Heterojunctions. - Ann Arbor : ProQuest Dissertations & Theses, 2019 - 174 p.

Source: Dissertations Abstracts International, Volume: 80-11, Section: B.

Thesis (Ph.D.)--Arizona State University, 2019.

This item must not be sold to any third party vendors.

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.

ISBN: 9781392136683Subjects--Topical Terms:

3343998
Computational physics.

The Investigation of the Electronic Properties of Si Based Heterojucntions: A First Principle Study of a-Si:H/c-Si and GaP/Si Heterojunctions.
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520 $a 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.
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