Bandgap and electronic structure of CaSiN 2 : Experiment and theory

de Boer, Tristan; Boyko, Teak D.; Braun, Cordula; Schnick, Wolfgang; Moewes, Alexander

doi:10.1111/ijac.14137

Bandgap and electronic structure of CaSiN ₂ : Experiment and theory

Journal Article · 03 August 2022 · International Journal of Applied Ceramic Technology

DOI:https://doi.org/10.1111/ijac.14137· OSTI ID:2422580

^[1]; Boyko, Teak D. ^[2]; Braun, Cordula ^[3]; Schnick, Wolfgang ^[4]; Moewes, Alexander ^[1]

Department of Physics and Engineering Physics University of Saskatchewan Saskatoon Canada
Canadian Light Source Saskatoon Saskatchewan Canada
Karlsruhe Institute of Technology (KIT) Institute for Applied Materials (IAM) Eggenstein‐Leopoldshafen Germany
Department of Chemistry University of Munich (LMU) Munich Germany

Abstract

We interrogate the electronic properties of the nitridosilicate CaSiN₂as determined using soft X‐ray absorption and emission spectroscopy, which probe directly the partial electronic density of states. We compare our measurements to full potential, all electron density functional theory (DFT) calculations. Good agreement between experiment and theory is obtained, and the electronic bandgap of CaSiN₂is determined to be 3.95 ± 0.3 eV, in contrast with our predicted value of 4.78 eV that was calculated using the modified Becke–Johnson exchange‐correlation functional with the DFT framework.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 2422580

Journal Information:: International Journal of Applied Ceramic Technology, Journal Name: International Journal of Applied Ceramic Technology Journal Issue: 1 Vol. 20; ISSN 1546-542X

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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