Structural, electronic, and polarization properties of YN and LaN

Rowberg, A. J. E.; Mu, S.; Swift, M. W.; Van de Walle, C. G.

doi:10.1103/physrevmaterials.5.094602

Title: Structural, electronic, and polarization properties of YN and LaN

Journal Article · 07 September 2021 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.5.094602 · OSTI ID:1837800

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Univ. of California, Santa Barbara, CA (United States); University of California Santa Barbara
Univ. of California, Santa Barbara, CA (United States)
US Naval Research Lab., Washington, DC (United States)

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.

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Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010689

OSTI ID:: 1837800

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 9 Vol. 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (52)

Enhancement of Piezoelectric Response in Scandium Aluminum Nitride Alloy Thin Films Prepared by Dual Reactive Cosputtering Akiyama, Morito; Kamohara, Toshihiro; Kano, Kazuhiko Advanced Materials, Vol. 21, Issue 5 https://doi.org/10.1002/adma.200802611	journal	December 2008
Atomistic Understanding of the Ferroelectric Properties of a Wurtzite‐Structure (AlN) _n /(ScN) _m Superlattice Ye, Kun Hee; Han, Gyuseung; Yeu, In Won physica status solidi (RRL) – Rapid Research Letters, Vol. 15, Issue 5 https://doi.org/10.1002/pssr.202100009	journal	February 2021
Ab initio calculations of yttrium nitride: structural and electronic properties Zerroug, S.; Ali Sahraoui, F.; Bouarissa, N. Applied Physics A, Vol. 97, Issue 2 https://doi.org/10.1007/s00339-009-5243-x	journal	May 2009
Yttrium nitride thin films grown by reactive laser ablation De La Cruz, W.; Dı́az, J. A.; Mancera, L. Journal of Physics and Chemistry of Solids, Vol. 64, Issue 11 https://doi.org/10.1016/S0022-3697(03)00259-2	journal	November 2003
Microstructure and piezoelectric response of YxAl1−xN thin films Mayrhofer, P. M.; Riedl, H.; Euchner, H. Acta Materialia, Vol. 100 https://doi.org/10.1016/j.actamat.2015.08.019	journal	November 2015
First-principles lattice dynamical study of lanthanum nitride under pseudopotential approximation Gupta, Sanjay D.; Gupta, Sanjeev K.; Jha, Prafulla K. Computational Materials Science, Vol. 49, Issue 4 https://doi.org/10.1016/j.commatsci.2010.06.046	journal	October 2010
LaN structural and topological transitions driven by temperature and pressure Chen, Wei-Chih; Lin, Chia-Min; Maciejko, Joseph Computational Materials Science, Vol. 200 https://doi.org/10.1016/j.commatsci.2021.110779	journal	December 2021
AlN bandgap temperature dependence from its optical properties Silveira, E.; Freitas, J. A.; Schujman, S. B. Journal of Crystal Growth, Vol. 310, Issue 17 https://doi.org/10.1016/j.jcrysgro.2008.06.015	journal	August 2008
Sublimation crystal growth of yttrium nitride Du, Li; Edgar, J. H.; Peascoe-Meisner, Roberta A. Journal of Crystal Growth, Vol. 312, Issue 20 https://doi.org/10.1016/j.jcrysgro.2010.06.011	journal	October 2010
The first-principles study on the LaN Ciftci, Y. O.; Çolakoglu, K.; Deligoz, E. Materials Chemistry and Physics, Vol. 108, Issue 1 https://doi.org/10.1016/j.matchemphys.2007.09.012	journal	March 2008
Structural and electronic properties of LaN Ghezali, Mohamed; Amrani, Bouhalouane; Cherchab, Youcef Materials Chemistry and Physics, Vol. 112, Issue 3 https://doi.org/10.1016/j.matchemphys.2008.06.031	journal	December 2008
Structural and electronic properties of bulk YN and of the YN/ScN superlattice Cherchab, Youcef; Amrani, Bouhalouane; Sekkal, Nadir Physica E: Low-dimensional Systems and Nanostructures, Vol. 40, Issue 3 https://doi.org/10.1016/j.physe.2007.08.122	journal	January 2008
Structural, electronic and optical properties of (Sc,Y)N solid solutions Gregoire, J. M.; Kirby, S. D.; Turk, M. E. Thin Solid Films, Vol. 517, Issue 5 https://doi.org/10.1016/j.tsf.2008.09.076	journal	January 2009
New Ways to High-Quality Bulk Scandium Nitride Niewa, Rainer; Zherebtsov, Dmitry A.; Kirchner, Martin Chemistry of Materials, Vol. 16, Issue 25 https://doi.org/10.1021/cm048667y	journal	November 2004
The Crystal Structure of Yttrium Nitride Kempter, Charles P.; Krikorian, N. H.; McGuire, Joseph C. The Journal of Physical Chemistry, Vol. 61, Issue 9 https://doi.org/10.1021/j150555a023	journal	September 1957
Crystal Structure of Lanthanum Nitride ^1,2 Young, R. A.; Ziegler, W. T. Journal of the American Chemical Society, Vol. 74, Issue 21 https://doi.org/10.1021/ja01141a004	journal	November 1952
The Theory of Phase Transitions Landau, L. Nature, Vol. 138, Issue 3498 https://doi.org/10.1038/138840a0	journal	November 1936
Vacancy-enabled N2 activation for ammonia synthesis on an Ni-loaded catalyst Ye, Tian-Nan; Park, Sang-Won; Lu, Yangfan Nature, Vol. 583, Issue 7816 https://doi.org/10.1038/s41586-020-2464-9	journal	July 2020
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
High mobility single crystalline ScN and single-orientation epitaxial YN on sapphire via magnetron sputtering Gregoire, John M.; Kirby, Steven D.; Scopelianos, George E. Journal of Applied Physics, Vol. 104, Issue 7 https://doi.org/10.1063/1.2996006	journal	January 2008
Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study Saha, Bivas; Sands, Timothy D.; Waghmare, Umesh V. Journal of Applied Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.3561499	journal	April 2011
A generalized solid-state nudged elastic band method Sheppard, Daniel; Xiao, Penghao; Chemelewski, William The Journal of Chemical Physics, Vol. 136, Issue 7 https://doi.org/10.1063/1.3684549	journal	February 2012
AlScN: A III-V semiconductor based ferroelectric Fichtner, Simon; Wolff, Niklas; Lofink, Fabian Journal of Applied Physics, Vol. 125, Issue 11 https://doi.org/10.1063/1.5084945	journal	March 2019
Giant polarization charge density at lattice-matched GaN/ScN interfaces Adamski, Nicholas L.; Dreyer, Cyrus E.; Van de Walle, Chris G. Applied Physics Letters, Vol. 115, Issue 23 https://doi.org/10.1063/1.5126717	journal	December 2019
Properties of bulk scandium nitride crystals grown by physical vapor transport Al-Atabi, Hayder; Zheng, Qiye; Cetnar, John S. Applied Physics Letters, Vol. 116, Issue 13 https://doi.org/10.1063/1.5141808	journal	March 2020
WIEN2k: An APW+lo program for calculating the properties of solids Blaha, Peter; Schwarz, Karlheinz; Tran, Fabien The Journal of Chemical Physics, Vol. 152, Issue 7 https://doi.org/10.1063/1.5143061	journal	February 2020
Atomic scale confirmation of ferroelectric polarization inversion in wurtzite-type AlScN Wolff, Niklas; Fichtner, Simon; Haas, Benedikt Journal of Applied Physics, Vol. 129, Issue 3 https://doi.org/10.1063/5.0033205	journal	January 2021
Y _x Al _{1− x} N thin films Žukauskaitė, Agnė; Tholander, Christopher; Palisaitis, Justinas Journal of Physics D: Applied Physics, Vol. 45, Issue 42 https://doi.org/10.1088/0022-3727/45/42/422001	journal	October 2012
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Polarization properties at rocksalt/wurtzite oxide interfaces Adamski, Nicholas L.; Dreyer, Cyrus E.; Van de Walle, Chris G. Physical Review B, Vol. 102, Issue 20 https://doi.org/10.1103/PhysRevB.102.201301	journal	November 2020
First-principles study of electron transport in ScN Mu, Sai; Rowberg, Andrew J. E.; Leveillee, Joshua Physical Review B, Vol. 104, Issue 7 https://doi.org/10.1103/PhysRevB.104.075118	journal	August 2021
Theory of polarization of crystalline solids King-Smith, R. D.; Vanderbilt, David Physical Review B, Vol. 47, Issue 3 https://doi.org/10.1103/PhysRevB.47.1651	journal	January 1993
Ab initio study of piezoelectricity and spontaneous polarization in ZnO Dal Corso, Andrea; Posternak, Michel; Resta, Raffaele Physical Review B, Vol. 50, Issue 15 https://doi.org/10.1103/PhysRevB.50.10715	journal	October 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations Stampfl, C.; Mannstadt, W.; Asahi, R. Physical Review B, Vol. 63, Issue 15 https://doi.org/10.1103/PhysRevB.63.155106	journal	March 2001
Properties of hexagonal ScN versus wurtzite GaN and InN Farrer, N.; Bellaiche, L. Physical Review B, Vol. 66, Issue 20 https://doi.org/10.1103/PhysRevB.66.201203	journal	November 2002
Surface and bulk electronic structure of ScN ( 001 ) investigated by scanning tunneling microscopy/spectroscopy and optical absorption spectroscopy Al-Brithen, Hamad A.; Smith, Arthur R.; Gall, Daniel Physical Review B, Vol. 70, Issue 4 https://doi.org/10.1103/PhysRevB.70.045303	journal	July 2004
Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set Tran, Fabien; Blaha, Peter Physical Review B, Vol. 83, Issue 23 https://doi.org/10.1103/PhysRevB.83.235118	journal	June 2011
Optical and transport measurement and first-principles determination of the ScN band gap Deng, Ruopeng; Ozsdolay, B. D.; Zheng, P. Y. Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevB.91.045104	journal	January 2015
Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth Kerdsongpanya, Sit; Hellman, Olle; Sun, Bo Physical Review B, Vol. 96, Issue 19 https://doi.org/10.1103/PhysRevB.96.195417	journal	November 2017
Rigid-band electronic structure of scandium nitride across the n -type to p -type carrier transition regime Nayak, Sanjay; Baral, Madhusmita; Gupta, Mukul Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/PhysRevB.99.161117	journal	April 2019
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Development of semiconducting ScN Biswas, Bidesh; Saha, Bivas Physical Review Materials, Vol. 3, Issue 2 https://doi.org/10.1103/PhysRevMaterials.3.020301	journal	February 2019
Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides Dreyer, Cyrus E.; Janotti, Anderson; Van de Walle, Chris G. Physical Review X, Vol. 6, Issue 2 https://doi.org/10.1103/PhysRevX.6.021038	journal	June 2016
Macroscopic polarization in crystalline dielectrics: the geometric phase approach Resta, Raffaele Reviews of Modern Physics, Vol. 66, Issue 3 https://doi.org/10.1103/RevModPhys.66.899	journal	July 1994
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
In situ and real-time monitoring of structure formation during non-reactive sputter deposition of lanthanum and reactive sputter deposition of lanthanum nitride Krause, Bärbel; Kuznetsov, Dmitry S.; Yakshin, Andrey E. Journal of Applied Crystallography, Vol. 51, Issue 4 https://doi.org/10.1107/S1600576718007367	journal	June 2018
Review—The Current and Emerging Applications of the III-Nitrides Zhou, Chuanle; Ghods, Amirhossein; Saravade, Vishal G. ECS Journal of Solid State Science and Technology, Vol. 6, Issue 12 https://doi.org/10.1149/2.0101712jss	journal	January 2017

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Title: Structural, electronic, and polarization properties of YN and LaN

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