Issue |
EPL
Volume 82, Number 1, April 2008
|
|
---|---|---|
Article Number | 17006 | |
Number of page(s) | 5 | |
Section | Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties | |
DOI | https://doi.org/10.1209/0295-5075/82/17006 | |
Published online | 11 March 2008 |
Semiconducting hydrides
1
Center for Materials Science and Nanotechnology, Department of Chemistry, University of Oslo P.O. Box 1033, Blindern, N-0315 Oslo, Norway
2
Physical-Technical Institute - 2B Mavlyanov St., 700084 Tashkent, Uzbekistan
3
Institute for Energy Technology - P.O. Box 40, NO-2027 Kjeller, Norway
Corresponding author: smagul.karazhanov@ife.no
Received:
13
November
2007
Accepted:
6
February
2008
Using first-principles density functional calculations with AlH3,
KMgH3, LiMgH3, NaBeH3, NaMgH3,
and RbMgH3 as model systems we have analyzed the band structure
of hydrides. It is shown that hydrides can possess the features of semiconductors with n- and/or p-type electrical conductivity. We have found
that carrier effective masses of some hydrides are almost the same as those
of commonly known semiconductors. The present study suggests that the Mg
impurities substituting Al form a shallow acceptor level in the band gap of
AlH3, which can provide holes and cause p-type electrical
conductivity. From studies of optical properties we have found that even if
Mg impurities of about 1.31021 cm-3
concentration substitute the Al site, AlH3 can still be transparent in the
visible spectra. This result opens up the door for the application of hydrides
in the future generation of optoelectronic devices.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 71.55.-i – Impurity and defect levels / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2008
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