2018
DOI: 10.1142/s0218625x1950015x
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C, Si, Ge AND Sn SURFACE DOPING OF WURTZITE AlN NANOCRYSTALS: Ab INITIO STUDY USING WURTZOIDS STRUCTURES

Abstract: Wurtzite nanostructures have been recently described using molecular building blocks called wurtzoids. These wurtzoids are utilized in the present work to describe aluminum mononitride (AlN) nanostructures including its surface doping with group IV elements i.e. C Si, Ge and Sn. Calculations are performed for bare, and hydrogen surface passivated wurtzoids. Results show that hydrogen-passivated (HP) AlN-wurtzoids have energy gaps that are very near to the experimental bulk AlN. Longitudinal optical (LO) vibrat… Show more

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