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Abstract:
The absorption and the emission spectra of GaN and (Ga,AE)N (AE = Be, Mg, Ca) were calculated by using TDDFT method with cluster model. The calculation results show that Ga(26)N(2)GH(50) cluster only has very weak absorption but has some emission bands in visible region. The band-to-band emission appears around 3.56 eV. If alkaline-earth atoms (Be, Mg and Ca) are doped into GaN, the blue emission band around 3.0 eV appears. Thereinto, Ga25Ca1N26H50 cluster shows a weaker yellow emission band and a stronger blue one (2.92 eV), which make (Ga,Ca)N material a promising candidate to emit blue light. (c) 2009 Elsevier B.V. All rights reserved.
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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN: 0166-1280
Year: 2009
Issue: 1-3
Volume: 900
Page: 27-32
1 . 2 1 6
JCR@2009
1 . 3 7 1
JCR@2012
JCR Journal Grade:3
CAS Journal Grade:1
Cited Count:
WoS CC Cited Count: 7
SCOPUS Cited Count: 6
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 0
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