Lennard-Jones Centre for Computational Materials Science

The electrical activity of GaN doped with transition metal impurities

Chisholm, JA and Bristowe, PD (2001) The electrical activity of GaN doped with transition metal impurities. Modelling and Simulation in Materials Science and Engineering, 9. pp. 249-258. ISSN 0965-0393

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The electronic properties of GaN doped with three transition metal impurities (titanium, nickel and gold) have been calculated using a density functional approach. Both substitutional and interstitial mechanisms for dopant incorporation have been considered, together with the effect of varying the charge state of the impurity. The electrical activity of the metal impurities is characterized by considering the defect levels in the band gap, the Mulliken charges on the atoms and the local distribution of valence charge density. The calculated formation energies indicate that a substitutional mechanism is preferred and that all three metals act as donor dopants.

Item Type: Article
Uncontrolled Keywords: gallium
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:41
Last Modified: 17 Jun 2021 15:40

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