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Surface/Interface Energy in Semicond...

Zhang, Jingzhao.

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Surface/Interface Energy in Semiconductor Materials by First-Principles Study.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Surface/Interface Energy in Semiconductor Materials by First-Principles Study./
Author:	Zhang, Jingzhao.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2018,
Description:	144 p.
Notes:	Source: Dissertations Abstracts International, Volume: 80-08, Section: B.
Contained By:	Dissertations Abstracts International80-08B.
Subject:	Condensed matter physics. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13837944
ISBN:	9780438852426

Surface/Interface Energy in Semiconductor Materials by First-Principles Study.
Zhang, Jingzhao.

Surface/Interface Energy in Semiconductor Materials by First-Principles Study. - Ann Arbor : ProQuest Dissertations & Theses, 2018 - 144 p.

Source: Dissertations Abstracts International, Volume: 80-08, Section: B.

Thesis (Ph.D.)--The Chinese University of Hong Kong (Hong Kong), 2018.

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

The surface/interface physics is one of the most important fields in solid state physics. Their properties can be intentionally controlled to realize applications in related fields, such as catalysis, crystal growth. Absolute surface/interface energy, which can be defined as the excess free energy required to create one unit of surface/interface area, is one of the basic quantities in surface/interface physics. It is usually used for quantification of the thermodynamic stabilities of surface/interface. In this thesis, we proposed accurate algorithms for calculating the absolute formation energy of zinc blende (ZB) and wurtzite (WZ) polar surfaces, interfaces, and semi-polar surfaces, as well as edges of two-dimensional (2D) compound materials. The accuracies of these algorithms are within the order of several meV/A2 (or meV/A). By applying these algorithms, the growth of ZnO/GaN heterostructures is studied. Commercially, it's economic to form layer by layer growth of GaN on ZnO substrate. However, according to our surface and interface calculations, we found that such kind of growth mode is energetically unfavorable. To solve this problem, we further proposed the strategy of using hydrogen surfactant on the -c surface of ZnO and GaN to turn over the wetting condition. As a result, GaN would wet ZnO, within the predicted chemical potential region and growth temperature limit. Also, the stability of GaN semi-polar surfaces, mainly a-family (112¯X) and m-family (101¯X), is investigated. Finally, by developing a new algorithm to analyze the polar edge energy of hexagonal boron nitride (h-BN), we investigated the edge stability of zigzag and arm chair edges of h-BN, studied the hydrogen passivation mechanism and its temperature effect on the growth of h-BN nanosheets. We found that the theoretically predicted equilibrium shapes are consistent with experimental ones, only when both hydrogen passivation and its temperate effects are considered.

ISBN: 9780438852426Subjects--Topical Terms:

3173567
Condensed matter physics.

Surface/Interface Energy in Semiconductor Materials by First-Principles Study.
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506 $a This item must not be sold to any third party vendors.
506 $a This item must not be added to any third party search indexes.
520 $a The surface/interface physics is one of the most important fields in solid state physics. Their properties can be intentionally controlled to realize applications in related fields, such as catalysis, crystal growth. Absolute surface/interface energy, which can be defined as the excess free energy required to create one unit of surface/interface area, is one of the basic quantities in surface/interface physics. It is usually used for quantification of the thermodynamic stabilities of surface/interface. In this thesis, we proposed accurate algorithms for calculating the absolute formation energy of zinc blende (ZB) and wurtzite (WZ) polar surfaces, interfaces, and semi-polar surfaces, as well as edges of two-dimensional (2D) compound materials. The accuracies of these algorithms are within the order of several meV/A2 (or meV/A). By applying these algorithms, the growth of ZnO/GaN heterostructures is studied. Commercially, it's economic to form layer by layer growth of GaN on ZnO substrate. However, according to our surface and interface calculations, we found that such kind of growth mode is energetically unfavorable. To solve this problem, we further proposed the strategy of using hydrogen surfactant on the -c surface of ZnO and GaN to turn over the wetting condition. As a result, GaN would wet ZnO, within the predicted chemical potential region and growth temperature limit. Also, the stability of GaN semi-polar surfaces, mainly a-family (112¯X) and m-family (101¯X), is investigated. Finally, by developing a new algorithm to analyze the polar edge energy of hexagonal boron nitride (h-BN), we investigated the edge stability of zigzag and arm chair edges of h-BN, studied the hydrogen passivation mechanism and its temperature effect on the growth of h-BN nanosheets. We found that the theoretically predicted equilibrium shapes are consistent with experimental ones, only when both hydrogen passivation and its temperate effects are considered.
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