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Title: Ab initio calculations of the electronic structure of silicon nanocrystals doped with shallow donors (Li, P)

The results of ab initio calculations of the electronic structure of Si nanocrystals doped with shallow donors (Li, P) are reported. It is shown that phosphorus introduces much more significant distortions into the electronic structure of the nanocrystal than lithium, which is due to the stronger central cell potential of the phosphorus ion. It is found that the Li-induced splitting of the ground state in the conduction band of the nanocrystal into the singlet, doublet, and triplet retains its inverse structure typical for bulk silicon.
Authors:
;  [1]
  1. Lobachevskii Nizhni Novgorod State University (Russian Federation)
Publication Date:
OSTI Identifier:
22300425
Resource Type:
Journal Article
Resource Relation:
Journal Name: Semiconductors; Journal Volume: 47; Journal Issue: 12; Other Information: Copyright (c) 2013 Pleiades Publishing, Ltd.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; DOPED MATERIALS; ELECTRONIC STRUCTURE; GROUND STATES; LITHIUM; NANOSTRUCTURES; PHOSPHORUS; PHOSPHORUS IONS; SILICON