Article ID Journal Published Year Pages File Type
5417482 Journal of Molecular Structure: THEOCHEM 2009 6 Pages PDF
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 Ga26N26H50 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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