Atomistic Simulations of Dislocations in HgCdTe and Related Compounds

Nigel Lee En Hew

doi:10.26182/bxdc-eq91

Atomistic Simulations of Dislocations in HgCdTe and Related Compounds

Nigel Lee En Hew

School of Engineering

Research output: Thesis › Doctoral Thesis

109 Downloads (Pure)

Abstract

To date, mercury cadmium telluride is the semiconductor material of choice for developing high-performance infrared detectors. However, currently not much is known about the properties of dislocations in this material or its related binary compounds. Through the use of atomistic simulations such as molecular dynamics and density functional theory, this thesis has filled a gap in current knowledge regarding (1) how dislocations propagate from the substrate into the epilayer during molecular beam epitaxy growth, (2) the most stable dislocation configurations and (3) the position of the trap states that some of these dislocations introduce within the band gap.

Original language	English
Qualification	Doctor of Philosophy
Awarding Institution	The University of Western Australia
Supervisors/Advisors	Faraone, Lorenzo, Supervisor Spagnoli, Dino, Supervisor Antoszewski, Jarek, Supervisor Lei, Wen, Supervisor
Thesis sponsors	Australian Government Research Training Program
Award date	11 Nov 2022
DOIs	https://doi.org/10.26182/bxdc-eq91
Publication status	Unpublished - 2022

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10.26182/bxdc-eq91

THESIS - DOCTOR OF PHILOSOPHY - HEW Nigel - 2022
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3 Article

First-Principles Study of the 30° and 90° Partial Dislocations in HgTe, CdTe, and Hg_0.7Cd₀_.3Te
Hew, N. L. E., Spagnoli, D. & Faraone, L., Nov 2022, In: Physica Status Solidi (B) Basic Research. 259, 11, 2200180.
Research output: Contribution to journal › Article › peer-review

Open Access
2 Citations (Scopus)
Dislocation core energies of the 0° perfect, 60° perfect, 30° partial, and 90° partial dislocations in CdTe, HgTe, and ZnTe: A molecular statics and elasticity theory analysis
Hew, N., Spagnoli, D. & Faraone, L., Mar 2021, In: Materials Today Communications. 26, 101949.
Research output: Contribution to journal › Article › peer-review

Open Access
File
4 Citations (Scopus)

104 Downloads (Pure)
Molecular Dynamics Study of Heteroepitaxial Growth of HgCdTe on Perfect and Dislocated (211)B CdZnTe Substrates
Hew, N. L. E., Spagnoli, D. & Faraone, L., 23 Nov 2021, In: ACS Applied Electronic Materials. 3, 11, p. 5102-5113 12 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
4 Citations (Scopus)

114 Downloads (Pure)

Cite this

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title = "Atomistic Simulations of Dislocations in HgCdTe and Related Compounds",

abstract = "To date, mercury cadmium telluride is the semiconductor material of choice for developing high-performance infrared detectors. However, currently not much is known about the properties of dislocations in this material or its related binary compounds. Through the use of atomistic simulations such as molecular dynamics and density functional theory, this thesis has filled a gap in current knowledge regarding (1) how dislocations propagate from the substrate into the epilayer during molecular beam epitaxy growth, (2) the most stable dislocation configurations and (3) the position of the trap states that some of these dislocations introduce within the band gap.",

keywords = "Mercury Cadmium Telluride, Dislocations, Molecular Dynamics, Density Functional Theory",

author = "Hew, {Nigel Lee En}",

year = "2022",

doi = "10.26182/bxdc-eq91",

language = "English",

school = "The University of Western Australia",

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AU - Hew, Nigel Lee En

PY - 2022

Y1 - 2022

N2 - To date, mercury cadmium telluride is the semiconductor material of choice for developing high-performance infrared detectors. However, currently not much is known about the properties of dislocations in this material or its related binary compounds. Through the use of atomistic simulations such as molecular dynamics and density functional theory, this thesis has filled a gap in current knowledge regarding (1) how dislocations propagate from the substrate into the epilayer during molecular beam epitaxy growth, (2) the most stable dislocation configurations and (3) the position of the trap states that some of these dislocations introduce within the band gap.

AB - To date, mercury cadmium telluride is the semiconductor material of choice for developing high-performance infrared detectors. However, currently not much is known about the properties of dislocations in this material or its related binary compounds. Through the use of atomistic simulations such as molecular dynamics and density functional theory, this thesis has filled a gap in current knowledge regarding (1) how dislocations propagate from the substrate into the epilayer during molecular beam epitaxy growth, (2) the most stable dislocation configurations and (3) the position of the trap states that some of these dislocations introduce within the band gap.

KW - Mercury Cadmium Telluride

KW - Dislocations

KW - Molecular Dynamics

KW - Density Functional Theory

U2 - 10.26182/bxdc-eq91

DO - 10.26182/bxdc-eq91

M3 - Doctoral Thesis

ER -

Atomistic Simulations of Dislocations in HgCdTe and Related Compounds

Abstract

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Research output

First-Principles Study of the 30° and 90° Partial Dislocations in HgTe, CdTe, and Hg0.7Cd0.3Te

Dislocation core energies of the 0° perfect, 60° perfect, 30° partial, and 90° partial dislocations in CdTe, HgTe, and ZnTe: A molecular statics and elasticity theory analysis

Molecular Dynamics Study of Heteroepitaxial Growth of HgCdTe on Perfect and Dislocated (211)B CdZnTe Substrates

Cite this

First-Principles Study of the 30° and 90° Partial Dislocations in HgTe, CdTe, and Hg_0.7Cd₀_.3Te