Structural, electronic, and polarization properties of YN and LaN
Abstract
ScN has attracted great attention for its electronic properties and its ability to enhance polarization of AlN; however, its sister compounds, YN and LaN, remain much less studied. Here, we use first-principles calculations to evaluate YN and LaN in their cubic and hexagonal phases. Rocksalt YN and LaN are semiconductors, although we show that LaN differs from ScN and YN in having a direct band gap, which we attribute to its weaker p-p coupling. Both have low electron effective masses. In addition to their rocksalt structures, we evaluate the layered hexagonal and wurtzite phases of YN and LaN. For YN, the wurtzite phase cannot be stabilized, and hexagonal YN is higher in energy than rocksalt YN. In contrast, for LaN, the wurtzite phase is favored, and it is comparable in energy to rocksalt LaN. Wurtzite LaN has a polarization of 0.608 C/m2 (referenced to the centrosymmetric layered hexagonal phase), and a high piezoelectric coefficient e33 = 1.78 C/m2. Interestingly, we find that the polarization of wurtzite LaN may be reversible; we find a relatively small switching barrier of 0.06 eV per formula unit, offering the potential for its use as a ferroelectric. Since wurtzite LaN is closely lattice matched tomore »
- Authors:
-
[1];
[1];
[2];
[1]
- Univ. of California, Santa Barbara, CA (United States)
- US Naval Research Lab., Washington, DC (United States)
- Publication Date:
- Research Org.:
- Univ. of California, Santa Barbara, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1837800
- Grant/Contract Number:
- SC0010689
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 9; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; first-principles calculations; piezoelectricity; chemical bonding; electronic structure; ferroelectricity; nitrides; semiconductors; wurtzite; polarization; density functional theory; hybrid functionals
Citation Formats
Rowberg, A. J. E., Mu, S., Swift, M. W., and Van de Walle, C. G. Structural, electronic, and polarization properties of YN and LaN. United States: N. p., 2021.
Web. doi:10.1103/physrevmaterials.5.094602.
Rowberg, A. J. E., Mu, S., Swift, M. W., & Van de Walle, C. G. Structural, electronic, and polarization properties of YN and LaN. United States. https://doi.org/10.1103/physrevmaterials.5.094602
Rowberg, A. J. E., Mu, S., Swift, M. W., and Van de Walle, C. G. Tue .
"Structural, electronic, and polarization properties of YN and LaN". United States. https://doi.org/10.1103/physrevmaterials.5.094602. https://www.osti.gov/servlets/purl/1837800.
@article{osti_1837800,
title = {Structural, electronic, and polarization properties of YN and LaN},
author = {Rowberg, A. J. E. and Mu, S. and Swift, M. W. and Van de Walle, C. G.},
abstractNote = {ScN has attracted great attention for its electronic properties and its ability to enhance polarization of AlN; however, its sister compounds, YN and LaN, remain much less studied. Here, we use first-principles calculations to evaluate YN and LaN in their cubic and hexagonal phases. Rocksalt YN and LaN are semiconductors, although we show that LaN differs from ScN and YN in having a direct band gap, which we attribute to its weaker p-p coupling. Both have low electron effective masses. In addition to their rocksalt structures, we evaluate the layered hexagonal and wurtzite phases of YN and LaN. For YN, the wurtzite phase cannot be stabilized, and hexagonal YN is higher in energy than rocksalt YN. In contrast, for LaN, the wurtzite phase is favored, and it is comparable in energy to rocksalt LaN. Wurtzite LaN has a polarization of 0.608 C/m2 (referenced to the centrosymmetric layered hexagonal phase), and a high piezoelectric coefficient e33 = 1.78 C/m2. Interestingly, we find that the polarization of wurtzite LaN may be reversible; we find a relatively small switching barrier of 0.06 eV per formula unit, offering the potential for its use as a ferroelectric. Since wurtzite LaN is closely lattice matched to InP, we investigate a heterostructure between (0001) wurtzite LaN and (111) zinc-blende InP, and find the polarization discontinuity would yield a bound charge of 1.3 × 1014 e/cm2, offering the potential for novel electronic applications such as tunnel junctions. Furthermore, our results compare and contrast ScN, YN, and LaN, and highlight the potential of these materials for adoption in electronic and ferroelectric devices.},
doi = {10.1103/physrevmaterials.5.094602},
journal = {Physical Review Materials},
number = 9,
volume = 5,
place = {United States},
year = {Tue Sep 07 00:00:00 EDT 2021},
month = {Tue Sep 07 00:00:00 EDT 2021}
}
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