Journal
REPORTS ON PROGRESS IN PHYSICS
Volume 74, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0034-4885/74/4/046501
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Funding
- National Science Foundation [DMR-09-41645]
- US Department of Energy, Office of Basic Energy Sciences and Office of Advanced Scientific Computing Research [DE-FG02-06ER15760, DE-SC000187]
- Xunta de Galicia (Conselleria de Educacion e Ordenacion Universitaria) [INCITE 08PXIB206107PR]
- Ministerio de Educacion y Ciencia espanol [FIS2008-04894/FIS]
- CESGA
- FAPESP
- CAPES
- CNPq
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0941645] Funding Source: National Science Foundation
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One of the most challenging issues in materials physics is to predict the properties of defects in matter. Such defects play an important role in functionalizing materials for use in electronic and optical devices. As the length scale for such devices approaches the nano-regime, the interplay of dimensionality, quantum confinement and defects can be complex. In particular, the usual rules for describing defects in bulk may be inoperative, i.e. a shallow defect level in bulk may become a deep level at the nanoscale. The development of computational methods to describe the properties of nanoscale defects is a formidable challenge. Nanoscale systems may contain numerous electronic and nuclear degrees of freedom, and often possess little symmetry. In this review, we focus on new computational methods, which allow one to predict the role of quantum confinement on the electronic, magnetic and structural properties of functionalized nanostructures. We illustrate how these methods can be applied to nanoscale systems, and present calculations for the electronic, magnetic and structural properties of dopants in semiconductor nanocrystals and nanowires.
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