Ordered phases in ternary wurtzite group-III nitrides: A first-principles study
Year: 2024
Type: article
Abstract: A first-principles-based lattice model is applied to investigate the ordered phases of mixed group-III nitride ternary alloys. The model surveys the atomistic configurations with the lowest formation enthalpy for a wide range of compositions. We found novel ordered phases in wurtzite structures having specific compositions of three- and four-sevenths molar fractions of group-III cations. The configurations of group–III atoms on cation sites in those phases consist of a characteristic fragment of the ordered phases of one-third and one-half ordered phases that were previously reported. The simulation results indicate that group-III cations in ternary nitrides follow spatial positioning “atomistic distancing rules” that can be described by the pairwise interaction energy of group-III cations to realize the stabilities of the ordered structures. To minimize the formation enthalpy of a mixed crystal, the minor B, Al, Ga, and In atoms on cation sites remain neither too close to nor too distant from each other, allowing those ordered phases to be realized.
Source: Journal of Applied Physics
DOI: 10.1063/5.0202068
Institutions: Korea Institute of Science and Technology, Photonics Center, Osaka University, Institute of Laser Engineering, The University of Osaka, National Institute of Advanced Industrial Science and Technology, The University of Osaka, Unitec Institute of Technology, Tohoku University, New Industry Creation Hatchery Center, Tohoku University, SRM Institute of Science and Technology, Suranaree University of Technology
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,500
Awards: G2673879618, G771921351
OpenAlex ID: W4394201508