Advanced

A large unit cell approach to the theory of deep level impurities

Lindefelt, Ulf (1978) In Journal of Physics C: Solid State Physics 11(1). p.85-100
Abstract
A method for calculating energy levels and wavefunctions of bound states associated with deep impurity centres in semiconductors is presented. The impurity system is replaced by a crystal, whose unit cell consists of the impurity surrounded by a large number of host crystal atoms. The impurity bands for this crystal, represented by a real potential, are calculated by expanding in orthogonalised Bloch waves. To find the discrete level and the corresponding isolated impurity wavefunctions, a tight-binding extrapolation scheme has been developed. As a first application, the method is applied to substitutional neutral zinc in silicon, using 54 atoms per unit cell. The total impurity bandwidth is found to be quite large, 1.5 eV, arising from a... (More)
A method for calculating energy levels and wavefunctions of bound states associated with deep impurity centres in semiconductors is presented. The impurity system is replaced by a crystal, whose unit cell consists of the impurity surrounded by a large number of host crystal atoms. The impurity bands for this crystal, represented by a real potential, are calculated by expanding in orthogonalised Bloch waves. To find the discrete level and the corresponding isolated impurity wavefunctions, a tight-binding extrapolation scheme has been developed. As a first application, the method is applied to substitutional neutral zinc in silicon, using 54 atoms per unit cell. The total impurity bandwidth is found to be quite large, 1.5 eV, arising from a discrete level at about 0.2 eV above the top of the valence band. The many-band nature and probability distribution of the impurity of Bloch states are explored, showing moderate localisation in both real and reciprocal space.(36 refs) (Less)
Please use this url to cite or link to this publication:
author
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physics C: Solid State Physics
volume
11
issue
1
pages
85 - 100
publisher
Institute of Physics
external identifiers
  • Scopus:36149039126
ISSN
0022-3719
DOI
10.1088/0022-3719/11/1/019
language
English
LU publication?
no
id
08b03f2d-4b43-4e6a-94a5-b8f48b65b701 (old id 8831922)
date added to LUP
2016-03-04 09:51:44
date last changed
2016-10-13 04:30:01
@misc{08b03f2d-4b43-4e6a-94a5-b8f48b65b701,
  abstract     = {A method for calculating energy levels and wavefunctions of bound states associated with deep impurity centres in semiconductors is presented. The impurity system is replaced by a crystal, whose unit cell consists of the impurity surrounded by a large number of host crystal atoms. The impurity bands for this crystal, represented by a real potential, are calculated by expanding in orthogonalised Bloch waves. To find the discrete level and the corresponding isolated impurity wavefunctions, a tight-binding extrapolation scheme has been developed. As a first application, the method is applied to substitutional neutral zinc in silicon, using 54 atoms per unit cell. The total impurity bandwidth is found to be quite large, 1.5 eV, arising from a discrete level at about 0.2 eV above the top of the valence band. The many-band nature and probability distribution of the impurity of Bloch states are explored, showing moderate localisation in both real and reciprocal space.(36 refs)},
  author       = {Lindefelt, Ulf},
  issn         = {0022-3719},
  language     = {eng},
  number       = {1},
  pages        = {85--100},
  publisher    = {ARRAY(0xa4f35d0)},
  series       = {Journal of Physics C: Solid State Physics},
  title        = {A large unit cell approach to the theory of deep level impurities},
  url          = {http://dx.doi.org/10.1088/0022-3719/11/1/019},
  volume       = {11},
  year         = {1978},
}