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Phase Properties of Semiconductor and Transition Metal Materials from Experimental and Computational Principles.

Record Type:	Language materials, manuscript : Monograph/item
Title/Author:	Phase Properties of Semiconductor and Transition Metal Materials from Experimental and Computational Principles./
Author:	Brown, David Lee.
Description:	1 online resource (171 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 82-06, Section: B.
Contained By:	Dissertations Abstracts International82-06B.
Subject:	Materials science. -
Online resource:	click for full text (PQDT)
ISBN:	9798698574439

Phase Properties of Semiconductor and Transition Metal Materials from Experimental and Computational Principles.
Brown, David Lee.

Phase Properties of Semiconductor and Transition Metal Materials from Experimental and Computational Principles. - 1 online resource (171 pages)

Source: Dissertations Abstracts International, Volume: 82-06, Section: B.

Thesis (Ph.D.)--University of Florida, 2020.

Includes bibliographical references

For the scaling of Moore's Law, new thin film materials have to accommodate lower contact resistance, and higher strain for improved carrier mobility. These material properties have become the limiting factor for device scaling. In recent years, highly doped Si:P and Si:As films have been studied for providing high dopant activation and source-drain stressors for nMOS devices. The epitaxial tensile strain is believed to be caused by vacancy stabilized Si3P4 and Si3As4 phases. For reduction of contact resistance, a silicide is embedded between the source-drain and metal contact. Titanium disilicide (TiSi2) is a ubiquitous low contact resistance material used for complementary metal oxide devices (CMOS), for its thermal budget, oxidation resistance, and contact defect nature with silicon devices, but the introduction of Ge for compressive strain in pMOS channels causes a ternary reaction with titanium disilicide. It warrants further study of Ti(Si1-xGex)2 for industry applications. In this work, A combination of experiment and computation is used for developing knowledge of these films. Epitaxial strain stability of vacancy stabilized Si3P4, Si3As4, Ge3P4, and Ge3As4 phases is studied from first-principles using electronic-structure calculations at the level of density functional theory. A simulation of electron energy loss spectroscopy (EELS), based on the structural relaxation of the vacancy stabilized Si3P4 phase, is compared to the experimental profile of highly doped Si:P films. Computational methods are also applied to the study of Ti(Si1-xGex)2 allotropes (C40, C49, and C54 structures). The defect formation and lattice stabilities are studied with pure phases of TiSi2 and TiGe2 structures, and TiSi2-TiGe2 pseudobinary thermodynamics is simulated using cluster and Monte Carlo methods. The Ti(Si1-xGex)2 computational study is compared with experimental phase mixing post nanosecond laser anneals. As mentioned before, a fundamental understanding of these films is necessary for the continued scaling of Moore's Law. These studies develop essential knowledge for integrating these films into semiconductor process flow.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2024

Mode of access: World Wide Web

ISBN: 9798698574439Subjects--Topical Terms:

557839
Materials science.
Subjects--Index Terms:

DFTIndex Terms--Genre/Form:

554714
Electronic books.

Phase Properties of Semiconductor and Transition Metal Materials from Experimental and Computational Principles.
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520 $a For the scaling of Moore's Law, new thin film materials have to accommodate lower contact resistance, and higher strain for improved carrier mobility. These material properties have become the limiting factor for device scaling. In recent years, highly doped Si:P and Si:As films have been studied for providing high dopant activation and source-drain stressors for nMOS devices. The epitaxial tensile strain is believed to be caused by vacancy stabilized Si3P4 and Si3As4 phases. For reduction of contact resistance, a silicide is embedded between the source-drain and metal contact. Titanium disilicide (TiSi2) is a ubiquitous low contact resistance material used for complementary metal oxide devices (CMOS), for its thermal budget, oxidation resistance, and contact defect nature with silicon devices, but the introduction of Ge for compressive strain in pMOS channels causes a ternary reaction with titanium disilicide. It warrants further study of Ti(Si1-xGex)2 for industry applications. In this work, A combination of experiment and computation is used for developing knowledge of these films. Epitaxial strain stability of vacancy stabilized Si3P4, Si3As4, Ge3P4, and Ge3As4 phases is studied from first-principles using electronic-structure calculations at the level of density functional theory. A simulation of electron energy loss spectroscopy (EELS), based on the structural relaxation of the vacancy stabilized Si3P4 phase, is compared to the experimental profile of highly doped Si:P films. Computational methods are also applied to the study of Ti(Si1-xGex)2 allotropes (C40, C49, and C54 structures). The defect formation and lattice stabilities are studied with pure phases of TiSi2 and TiGe2 structures, and TiSi2-TiGe2 pseudobinary thermodynamics is simulated using cluster and Monte Carlo methods. The Ti(Si1-xGex)2 computational study is compared with experimental phase mixing post nanosecond laser anneals. As mentioned before, a fundamental understanding of these films is necessary for the continued scaling of Moore's Law. These studies develop essential knowledge for integrating these films into semiconductor process flow.
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