A large unit cell approach to the theory of deep level impurities
(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:
https://lup.lub.lu.se/record/8831922
- author
- Lindefelt, Ulf
- publishing date
- 1978
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Physics C: Solid State Physics
- volume
- 11
- issue
- 1
- pages
- 85 - 100
- publisher
- IOP Publishing
- external identifiers
-
- scopus:36149039126
- ISSN
- 0022-3719
- DOI
- 10.1088/0022-3719/11/1/019
- language
- English
- LU publication?
- no
- additional info
- DOI: 10.1088/0022-3719/11/1/019 Ulf Lindefelt var doktorand vid dåvarande teoretisk fysik i Lars Hedins avdelning. Denna avdelning har idag gått samman med Matematisk fysik.
- id
- 08b03f2d-4b43-4e6a-94a5-b8f48b65b701 (old id 8831922)
- date added to LUP
- 2016-04-04 09:24:43
- date last changed
- 2021-01-03 07:04:41
@article{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 = {{IOP Publishing}},
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}},
doi = {{10.1088/0022-3719/11/1/019}},
volume = {{11}},
year = {{1978}},
}