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Bandgap Characteristics of Boron-Containing Nitrides-Ab Initio Study for Optoelectronic Applications
Pawel Strak1, Iza Gorczyca1, Henryk Teisseyre1,2,3
1Institute of High Pressure Physics, Polish Academy of Sciences, 01-142 Warsaw, Poland.
Materials (Basel, Switzerland)
|October 26, 2024
Summary
Hexagonal boron nitride alloys offer tunable bandgaps for electronics. The hexagonal phase is more stable above 50% boron concentration, guiding thin-film growth.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid-State Chemistry
Background:
- Hexagonal boron nitride (h-BN) is a 2D wide bandgap material with significant photoluminescence and tunable lattice parameters.
- Boron-containing nitride alloys hold promise for revolutionizing electronics and optoelectronics.
Purpose of the Study:
- To calculate and analyze the energy band structures of BAl1-N, BGa1-N, and BIn1-N alloys.
- To investigate the influence of boron concentration on the bandgap properties and phase stability of these nitride alloys.
Main Methods:
- Utilized standard density functional theory (DFT) with the hybrid Heyd-Scuseria-Ernzerhof (HSE) function.
- Calculated energy band structures, lattice parameters, and energy gaps for wurtzite and hexagonal phases.
- Performed cohesive energy calculations to determine phase stability.
Main Results:
- Discovered a wide range of bandgap values, including both direct and indirect bandgaps, across the alloy compositions.
- Observed phase mixing between wurtzite and hexagonal structures, with the hexagonal phase favored at low/high boron concentrations and specific configurations.
- Cohesive energy calculations indicated hexagonal phase stability for boron concentrations (x) greater than 0.5.
Conclusions:
- The study provides critical insights into the electronic properties and phase behavior of boron-containing nitride alloys.
- Findings offer practical guidance for optimizing epitaxial growth of these materials for advanced electronic and optoelectronic applications.
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