Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM
| Autor: | Xie, Z, Sui, Y, Buckeridge, J, Catlow, CRA, Keal, TW, Sherwood, P, Walsh, A, Scanlon, DO, Woodley, SM, Sokol, AA |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Technology
Materials Science ION-IMPLANTATION DEEP LEVELS POTENTIALS 0204 Condensed Matter Physics Materials Science Multidisciplinary doping Physics Applied GaN LEVEL TRANSIENT SPECTROSCOPY 0912 Materials Engineering BASIS-SETS Applied Physics AB-INITIO Science & Technology 1007 Nanotechnology n-type semiconductors Physics silicon Physics Condensed Matter Physical Sciences LUMINESCENCE cluster calculations POINT-DEFECTS oxygen GALLIUM-NITRIDE ALN |
| Popis: | Using hybrid quantum mechanical/molecular mechanical (QM/MM) embedded cluster calculations, we investigate the stabilization of silicon and oxygen dopants in GaN. Formation energies of Si on a Ga site and O on an N site are calculated at two levels of theory using conventional thermochemical and kinetic exchange and correlation density functionals (B97-2 and BB1k). We confirm the shallow donor nature of these substitutional defects. We find that the 0/1+ transition levels for both Si and O species lie well above the bottom of the conduction band, in agreement with previous supercell-based simulations. The origin of this artifact is discussed in the context of relevant experimental results and we show how correct in-gap shallow levels can be ascertained in good agreement with experiment. |
| Databáze: | OpenAIRE |
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