In:
Japanese Journal of Applied Physics, IOP Publishing, Vol. 38, No. 4S ( 1999-04-01), p. 2603-
Abstract:
Periodic density functional calculations have been carried out to study
the surface structure and polarity of ZnO and also for the band gap modulation of ZnO by doping with various metals such as Be, Mg, Ca, Sr
and Co. Our calculations reveal that the relaxation energy for the [0001] O surface is higher than that of the [0001] Zn
surface and hence the O-terminated surface can be easily reconstructed. The charge distribution analysis shows that the Zn atoms
in the [0001] Zn surface are more metallic and hence this surface cannot
form a stable structure. The calculations for the band gap modulation of ZnO suggest that Mg doping is effective for obtaining a wide band gap
with a stable structure.
Type of Medium:
Online Resource
ISSN:
0021-4922
,
1347-4065
DOI:
10.1143/JJAP.38.2603
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
1999
detail.hit.zdb_id:
218223-3
detail.hit.zdb_id:
797294-5
detail.hit.zdb_id:
2006801-3
detail.hit.zdb_id:
797295-7
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