Yes it is very good for mostly core theoretical base research. Apart from this Nanoletter and Small is very good journal for the aforesaid subject query.
Also, how about J. Appl. Phys. (if some aplication is intended) or J. Appl. Cryst. (deals a lot with crystalline materials, and in particular also single crystalline or epitaxial samples)
I am not into the field I mention hereafter, but there are people working on III-V materials (thin layers, epitaxial, so quasi-perfect i.e. could be assimilated to single crystalline) for optoelectronics applications; it seems to me they do publish in specialized journals and attend rather specific conferences related to the subject. It happened that I did some studies in collaboration with such a person, you can look at the profile and the publication list of J. Decobert - hopefully you'll find there some meaningful information as answer for your question
If it is really a new class or series of material then you can try in high impact journals like Journal of American Chemical Society or Advance Material or Angewandte Chemie International Edition.
If it is only a new material then try something like Journal of Crystal Growth, Crystal Growth and Design, Applied Physics Letter, Journal of Applied Physics, RSC Advance etc.
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