Journal article

Publication year: 2024

Journal: Physical Review B

Volume number: 109

Issue number: 7

ISSN: 2469-9950

eISSN: 2469-9969

DOI Link: https://doi.org/10.1103/PhysRevB.109.075142

Publisher: American Physical Society

Abstract: 
We report the results of our calculations of the lattice parameters and fundamental band gaps in the rocksalt structured quasibinary random alloy aluminum scandium nitride (AlxSc1-xN) in the range of 0 x 1. AlxSc1-xN is a random alloy with very promising properties for the introduction of novel functionalities in (opto)electronic devices. The lattice parameters for the cubic rocksalt AlxSc1-xN deviate positively from Vegard's law with a small bowing. The fundamental band gap shows a more complex behavior and contrary to previous reports, the fundamental band gap in rocksalt AlxSc1-xN is indirect. Furthermore, rocksalt AlxSc1-xN allows band -gap engineering in the range from 1.4 to 7.1 eV.

Harvard Citation style: Waack, J., Kremer, M., Czerner, M. and Heiliger, C. (2024) Structural and electronic properties of cubic rocksalt AlxSc1-xN random alloys from ab initio calculations, Physical Review B (condensed matter and materials physics), 109(7), Article 075142. https://doi.org/10.1103/PhysRevB.109.075142

APA Citation style: Waack, J., Kremer, M., Czerner, M., & Heiliger, C. (2024). Structural and electronic properties of cubic rocksalt AlxSc1-xN random alloys from ab initio calculations. Physical Review B (condensed matter and materials physics). 109(7), Article 075142. https://doi.org/10.1103/PhysRevB.109.075142