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3 October 2022 Native defect chemistry of THM-grown CdxZn1-xTeySe1-y from first principles (Conference Presentation)
Jonathon N. Baker, Utpal N. Roy
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Proceedings Volume PC12241, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXIV; PC122410B (2022) https://doi.org/10.1117/12.2635812
Event: SPIE Optical Engineering + Applications, 2022, San Diego, California, United States
Abstract
The CdZnTe family finds widespread use as room temperature radiation detectors, with the emerging material Cd_{x}Zn_{1−x}Te_{y}Se_{1−y} showing even more promising properties. Point defects in this material family have traditionally been studied experimentally or with extremely focused theoretical efforts due to shortcomings that prevented fully theoretical treatment of the defect chemistry. Here, we present results of statistical mechanics simulations of point defect concentrations for various THM-grown Cd_{x}Zn_{1−x}Te_{y}Se_{1−y} compositions. Formation energies and trap levels were calculated for these simulations using density functional theory at the screened hybrid exchange-correlation level and supplemented with vibrational data in the harmonic approximation to capture temperature-dependent changes.
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Jonathon N. Baker and Utpal N. Roy "Native defect chemistry of THM-grown CdxZn1-xTeySe1-y from first principles (Conference Presentation)", Proc. SPIE PC12241, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XXIV, PC122410B (3 October 2022); https://doi.org/10.1117/12.2635812
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KEYWORDS
Chemistry
Computer simulations
Crystallography
Crystals
Materials processing
Materials science
Mechanics
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