Lattice parameters and electronic properties of RE1-xAxN alloys, where = Sc, Y, Lu and = Al, Ga, and In, have been derived from first principles. The materials are expected to exhibit a linear decrease in cubic lattice parameters and a tendency to a linear increase in band gaps as a function of composition. These effects are connected with a strong mismatch between ionic radii of the and group III elements, which leads to chemical pressure in the mixed and group III nitrides. The electronic structures of such systems are complex, i.e., some contributions of the - and -type states, coming from and ions, respectively, are present in their valence band regions. The findings discussed in this work may encourage further experimental efforts of band gap engineering in -based nitrides via doping with group III elements.
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| http://dx.doi.org/10.3390/ma13214997 | DOI Listing |
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