Journal
PHYSICAL REVIEW B
Volume 80, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.195314
Keywords
ab initio calculations; defect absorption spectra; density functional theory; II-VI semiconductors; nanowires; semiconductor quantum wires; spectral line shift; vacancies (crystal); wide band gap semiconductors; zinc compounds
Funding
- DOE [DE-FG02-00ER45817, DE-FG0207ER46375]
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The optical properties of ZnO nanowires containing defects are investigated using first-principles density-functional theory incorporating the LDA+U formalism. Calculations include defects in the form of substitutional N, Zn, and O vacancies as well as +1 charged O vacancy. Our calculations reveal that the presence of vacancies contribute strongly to optical absorption in the visible. Furthermore, the presence of +1 charged O vacancy is found to result in a blueshift of the absorption peaks, reducing the number of wavelengths that can be absorbed in the visible. These findings can be a useful tool for the design of new generation of materials with improved solar radiation absorption.
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