Modeling the Electronic structure and stability of three aluminum nitride phases
DOI:
https://doi.org/10.31349/RevMexFis.67.343Keywords:
Aluminum Nitride, DFT, Electronic StructureAbstract
Phase transitions in aluminum nitride (AlN) were investigated by first principles total energy calculations. Three AlN crystal structures were considered: rock salt (NaCl), zinc blende and wurtzite. The cohesion energy was calculated within both GGA and LDA formalisms. According to the cohesion energy results, the ground state corresponds to the hexagonal wurtzite phase, in agreement with experimental evidence. However, the zinc blende and NaCl phases may be formed as metastable structures. To determine the energy gap the modified Becke-Johnson pseudopotential was applied, with results showing good agreement with the experimental data. The ground state structure exhibits direct electronic transitions. However, the zinc blende and NaCl phases show indirect band gap. Provided that external pressures may induce transitions from wurtzite to zinc blende or rock salt, these transitions were also investigated. Estimation of the pressure at the phase transition indicates that small pressures are needed to achieve such transitions.References
Feneberg, M.; Leute, R. A. R.; Neuschl, B.; Thonke, K.; Bickermann, M. (2010). Phys.
Rev. B. 82 (7): 075208.
G. A. Jeffrey, G. S. Parry, Crystal Structure of Aluminum, J. Chem. Phys., 23, 406
(1955).
E. Ruiz, S. Alvarez, P. Alemany, Electronic structure and properties of AIN, Phys. Rev.
B., 49, 7115 (1994).
S. Wang, Y. An, C. Xie, H. Zhang, Q. Zeng, First-principles prediction of
ferromagnetism in transition-metal doped monolayer AlN, Superlattice Microstruct., 122,
(2018).
D. Vogel, Peter Krüger, J. Pollmann, Structural and electronic properties of group-III
nitrides, Phys. Rev. B, 55, 12836 (1997).
J. H. Edgar, Properties of Group III Nitrides, EMIS Datareviews Series, London, 1994.
I. Vurgaftman, J. R. Meyer, L. R. Ram-Mohan, Band parameters for III–V compound
semiconductors and their alloys, J. Appl. Phys., 89, 5815 (2001).
D. Kumar, J. Antifakos, M.G. Blamire, Z.H. Barber, High Curie temperatures in
ferromagnetic Cr-doped AlN thin films, Appl. Phys. Lett., 84, 5004 (2004).
F.Y. Ran, M. Subramanian, M. Tanemura, Y. Hayashi, T. Hihara, Ferromagnetism in
Cu-doped AlN films, Appl. Phys. Lett., 95, 112111 (2009).
Y. Wang, N. Song, X. Song, T. Zhang, D. Yang, M. Li, A first-principles study of gas
adsorption on monolayer AlN sheet, Vacuum, 147, 18 (2018).
H. Hu, Z. Wu, W. Zhang, H. Li , R. Zhuo, D. Yan, J. Wang, P. Yan, Temperaturedependent growth, photoluminescence and ferromagnetic properties of Co-doped AlN
hexagonal nanostructures, Mater Lett., 142, 106 (2015).
C.-M. Lin, W.-C. Lien, V. V. Felmetsger, M. A. Hopcroft, D. G. Senesky, and A. P.
Pisano, Applied Physics Letters 97, 141907 (2010).
A. Ababneh, M. Alsumady, H. Seidel, T. Manzaneque, J. Hernando-Garcia, J. L.
Sanchez-Rojas, A. Bittner, and U. Schmid, Appl Surf Sci 259, 59 (2012).
N. E. Christensen and I. Gorczyca, Phys Rev B 47, 4307 (1993).
N. E. Christensen and I. Gorczyca, Phys Rev B 50, 4397 (1994).
A. Siegel, K. Parlinski, and U. D. Wdowik, Phys Rev B 74, 104116 (2006).
J. P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made
simple, Physical review letters 77 (18) (1996) 3865.
A. D. Becke, E. R. Johnson, A simple e_ective potential for exchange, The Journal of
Chemical Physics 124 (22) 221101.
F. Tran, P. Blaha, K. Schwarz, Band gap calculations with Becke-Johnson exchange
potential, Journal of Physics: Condensed Matter 19 (19) (2007) 196208.
F. Tran, P. Blaha, Accurate band gaps of semiconductors and insulators with a
semilocal exchange-correlation potential, Phys. Rev. Lett. 102 (22) (2009) 226401.
C. Kittle, Introduction to Solid State Physics (Wiley, New York, 1986).
H. Schulz and K. H. Thiemann, Solid State Commun. 23, 815 (1977).
S. K. Yadav, J. Wang, and X. Y. Liu, Journal of Applied Physics 119, 224304 (2016).
DOI: 10.1063/1.4953593.
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