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Band gap and electronic structure of MgSiN2 determined using soft X‐ray spectroscopy and density functional theory |
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| Authors: | Tristan de Boer Teak D. Boyko Cordula Braun Wolfgang Schnick Alexander Moewes |
| Affiliation: | 1. Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada;2. Department of Chemistry, University of Munich (LMU), Munich, Germany;3. Institute for Applied Materials – Energy Storage Systems (IAM‐ESS), Karlsruhe Institute of Technology, 76344 Eggenstein‐Leopoldshafen, Germany |
| Abstract: | We present a study of MgSiN2 using soft X‐ray absorption and emission spectroscopy which directly probe the partial density of states. MgSiN2 is new as a host lattice for luminescence materials and used in phosphor‐converted light‐emitting diodes. We compare our measurements to our full potential, all electron density funtional theory calculations. We find excellent agreement between experiment and theory and the band gap of MgSiN2 is measured to be 5.6 ± 0.2 eV in agreement with our calculated value of 5.72 eV. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim) |
| Keywords: | MgSiN2 soft X‐ray absorption and emission spectroscopy density functional theory band gap nitridosilicates |