Chalcogenides-based quantum dots: Optical investigation using first-principles calculations

The full potential-linearized augmented plane wave (FP-LAPW) method is implemented in WIEN2K code to calculate the indirect energy gap (Γ–X) using density functional theory (DFT). The Engel–Vosko generalized gradient approximation (EV-GGA) and modified Becke Johnson (mBJ) formalisms are used to opti...

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Bibliographic Details
Published in:Materials science in semiconductor processing 2015-11, Vol.39, p.276-282
Main Authors: Al-Douri, Y., Khachai, H., Khenata, R.
Format: Article
Language:English
Subjects:
77.84.Bw
78.66.Hf
81.07.Ta
Chalcogenides
Optical properties
Quantum dot
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Summary:The full potential-linearized augmented plane wave (FP-LAPW) method is implemented in WIEN2K code to calculate the indirect energy gap (Γ–X) using density functional theory (DFT). The Engel–Vosko generalized gradient approximation (EV-GGA) and modified Becke Johnson (mBJ) formalisms are used to optimize the corresponding potential for energetic transition and optical properties calculations of lead chalcogenides (PbS1−xTex) alloys as a function of quantum dot diameter and is used to test the validity of our model of quantum dot potential. The refractive index and optical dielectric constant are investigated to explore best applications for solar cells.
ISSN:1369-8001
1873-4081
DOI:10.1016/j.mssp.2015.05.016