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Hybrid functional calculations of a Te antisite in bulk CdTe
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2013 (English)Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
Abstract [en]

The detection of gamma-rays is an important issue in a cast array ofindustries. CdTe is a semiconductor used for gamma-ray detectors whichcan operate at high temperatures. Density functional theory calculationsof the electronic structure within the Perdew-Burke-Ernzerhof exchange-correlation functional underestimate the bandgap of CdTe: the calculatedbandgap within PBE is less than half the experimental value. The useof a hybrid functional approach to exchange and correlation describes thebandgap correctly. The goal of this project was to nd out if PBE calcu-lations give an adequate description of defects in CdTe by comparing it tohybrid functional calculations. We show that PBE is adequate in describ-ing Te antisite defects in CdTe if a correction to the bandgap is applied.The defect level for both PBE and hybrid functional was calculated to be0.24 eV above the valance band.

Place, publisher, year, edition, pages
2013. , 22 p.
Series
FYSAST, FYSKAND1004
Keyword [en]
CdTe, DFT, antisite, PBE, HS0E6
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-202595OAI: oai:DiVA.org:uu-202595DiVA: diva2:632352
Subject / course
Material
Educational program
Bachelor Programme in Physics
Uppsok
Physics, Chemistry, Mathematics
Supervisors
Examiners
Available from: 2013-06-26 Created: 2013-06-24 Last updated: 2014-11-20Bibliographically approved

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CiteExportLink to record
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