1. Spin polarization and band alignments in the KCaN[formula omitted]/KCl(001) interfaces: First-principles calculations.
- Author
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Jalilian, Jaafar, Zare, Elham, Rezaei, Ghasem, Vaseghi, Behrooz, and Mardani-Fard, Heydar Ali
- Subjects
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SPIN polarization , *SCHOTTKY barrier , *CONDUCTION bands , *DENSITY functional theory , *VALENCE bands - Abstract
The electronic and magnetic properties of KCaN 2 /KCl(001) heterojunction have been studied within the framework of density functional theory using the full-potential linear augmented plane waves plus local orbital approach. There are two possible interface layers depending on the crystal structure of KCaN 2. The results demonstrate that the half-metallicity nature remains in both possible interfaces, i.e., KCl/KCa and KCl/NN. Spin polarization in both interfaces is complete, % 100, and the interface effects do not affect half-metallicity. The Schottky barrier height, band offsets, valence band maximum, and conduction band minimum to these interfaces were calculated and compared with the other half-metal/semiconductor heterostructures. • Half-metallicity preserves at the both KCl/KCa and KCl/NN interfaces. • There are two types of band alignment for different interfaces: staggered type for NN/KCl and straddling type for KCa/KCl interfaces. • Potential lineups are obtained, Δ V KCa/KCl =0 18 eV and Δ V NN/KCl =1.05 eV. [Display omitted] [ABSTRACT FROM AUTHOR]
- Published
- 2024
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