Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials II (joint session O/MM/DS/TT/CPP)

CPP 16.9: Vortrag

Montag, 12. März 2018, 17:00–17:15, HL 001

Frist-principle and experimental characterisation of the electronic properties of CaGaSiN3 and CaAlSiN3: impact of chemical disorder — •Jan Minar¹, Ondrej Sipr², Robin Niklaus³, Jonas Hausler³, and Wolfgang Scgnick³ — ¹New Technologies Research Center, University of West Bohemia, Pilsen, Czech Rep., — ²FZU, Academy of Sciences, Czech Rep — ³Department of Chemistry, University of Munich, Munich, Germany

We report a detailed investigation of the electronic, mechanical and optical properties of the recently discovered nitridogallosilicate CaGaSiN3 which has potential as a LED-phosphor host material. We focus on chemical disorder effects, originating from the Ga/Si site, and compared them to those of isostructural CaAlSiN3. We calculate the elastic moduli and the Debye temperature in terms of quasi harmonical approximation. Spectral properties like the joint density of states (JDOS) are evaluated and the absorption, reflectance and energy loss function are obtained from the dielectric function. The optical band gap of CaGaSiN3 from experiment is compared to the electronic band gap in terms of electronic DOS and band structure calculations. All properties are evaluated for different ordering models of Ga/Si while the experimentally observed substitutional disorder is accounted for by utilizing the Coherent Potential Approximation (CPA). We conclude a shrinking of the band gap for both CaGaSiN3 and CaAlSiN3 due to atomic disorder, which is unfavorable for potential phosphor applications [1]. R. Niklaus, J. Minar, J Häusler, W. Schnick, Physical Chemistry Chemical Physics 19 (13), 9292 (2017)