Journal
APPLIED PHYSICS LETTERS
Volume 96, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3368126
Keywords
ab initio calculations; cadmium compounds; crystal field interactions; excitons; II-VI semiconductors; nanowires; optical constants; semiconductor quantum wires; wide band gap semiconductors
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Funding
- EC [211956]
- Portuguese FCT [PTDC/FIS/73578/2006, SFRH/BD/38340/2007]
- French ANR [ANR-08CEXC8-008-01]
- GENCI [x2009096017]
- Fundação para a Ciência e a Tecnologia [SFRH/BD/38340/2007, PTDC/FIS/73578/2006] Funding Source: FCT
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Using a first-principle approach beyond density functional theory we calculate the electronic and optical properties of small diameter CdSe nanowires. Our results demonstrate how some approximations commonly used in bulk systems fail at this nanoscale level and how indispensable it is to include crystal local fields and excitonic effects to predict the unique optical properties of nanowires. From our results, we then construct a simple model to describe the optical gap as a function of the diameter of the wire, that turns out to be in excellent agreement with experiments for intermediate and large diameters.
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