Pressure-induced phase transition and electronic properties of AlN nanowires: An ab initio study

Phase Transitions

Volumn 86, Issue 5, 2013, Pages 490-502

  Srivastava, Anurag ^a   Tyagi, Neha ^a  

^a ABV INDIAN INSTITUTE OF INFORMATION TECHNOLOGY AND MANAGEMENT   (India)

Author keywords

Ab initio; AlN; Electronic properties; Nanowires; Phase transition

Indexed keywords

AB INITIO; ALN; ELECTRONIC BAND STRUCTURE; EXCHANGE-CORRELATION FUNCTIONALS; PRESSURE-INDUCED PHASE TRANSITION; STRUCTURAL PHASE TRANSITION; STRUCTURAL STABILITIES; TOTAL ENERGY CALCULATION;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; NANOWIRES; PHASE TRANSITIONS; STABILITY; ZINC SULFIDE;

ELECTRONIC PROPERTIES;

EID: 84878954733     PISSN: 01411594     EISSN: 10290338     Source Type: Journal    
DOI: 10.1080/01411594.2012.693611     Document Type: Article

References (31)

1. Y. Taniyasu, M. Kasu, and T. Makimoto, An aluminium nitride light-emitting diode with a wavelength of 210 nanometres, Nature 441 (2006), pp. 325-328.
2. Q. Zhao, H. Zhang, X. Xu, Z. Wang, J. Xu, D. Yu, G. Li, and F. Su, Optical properties of highly ordered AlN nanowire arrays grown on sapphire substrate, Appl. Phys. Lett. 86 (2005), pp. 193101-1-193101-3.
3. S.C. Shi, C.F. Chen, S. Chattopadhyay, K.H. Chen, and L.C. Chen, Field emission from quasi-aligned aluminum nitride nanotips, Appl. Phys. Lett. 87 (2005), pp. 073109-1-073109-3.
4. J.H. He, R. Yang, Y.L. Chueh, L.J. Chou, L.J. Chen, and Z.L. Wang, Aligned AlN nanorods with multi-tipped surfaces: growth, field-emission, and cathodoluminescence properties, Adv. Mater. 18 (2006), pp. 650-654.
5. Y.-B. Tang, X.-H. Bo, J. Xu, Y.-L. Cao, Z.-H. Chen, H.-S. Song, C.-P. Liu, T.-F. Hung, W.-J. Zhang, H.-M. Cheng, I. Bello, S.-T. Lee, and C.-S. Lee, Tunable p-type conductivity and transport properties of AlN nanowires via Mg doping, ACS Nano 5(5) (2011), pp. 3591-3598.
6. J.H. Duan, S.G. Yang, H.W. Liu, J.F. Gong, H.B. Huang, X.N. Zhao, R. Zhang, and Y.W. Du, Preparation and characterization of straight and zigzag AlN nanowires, J. Phys. Chem. B 109(9) (2005), pp. 3701-3703.
7. Q. Wu, Z. Hu, X. Wang, Y. Lu, X. Chen, H. Xu, and Y. Chen, Synthesis and characterization of faceted hexagonal aluminum nitride nanotubes, J. Am. Chem. Soc. 125(34) (2003), pp. 10176-10177.
8. C. Liu, Z. Hu, Q. Wu, X.Z. Wang, Y. Chen, H. Sang, J.M. Zhu, S.Z. Deng, and N.S. Xu, Vapor-solid growth and characterization of aluminum nitride nanocones, J. Am. Chem. Soc. 127 (2005), pp. 1318-1322.
9. Q. Zhao, J. Xu, X.Y. Xu, Z. Wang, and D.P. Yu, Field emission from AlN nanoneedle arrays, Appl. Phys. Lett. 85 (2004), pp. 5331-5333.
10. L.W. Yin, Y. Bando, Y.C. Zhu, M.S. Li, Y.B. Li, and D. Golberg, Growth and field emission of hierarchical single-crystalline wurtzite AlN nanoarchitectures, Adv. Mater. 17 (2005), pp. 110-114.
11. F. Liu, Z.J. Su, F.Y. Mo, Li Li, Z.S. Chen, Q.R. Liu, J. Chen, S.Z. Deng, and N.S. Xu, Controlled synthesis of ultra-long AlN nanowires in different densities and in situ investigation of the physical properties of an individual AlN nanowire, Nanoscale 3 (2011), pp. 610-618.
12. L.H. Shen, X.F. Li, Y.M. Ma, K.F. Yang, W.W. Lei, Q.L. Cui, and G.T. Zou, Pressure-induced structural transition in AlN nanowires, Appl. Phys. Lett. 89 (2006), pp. 141903-1-141903-3.
13. Z. Wang, K. Tait, Y. Zhao, and D. Schiferl, Size-induced reduction of transition pressure and enhancement of bulk modulus of AlN nanocrystals, J. Phys. Chem. B 108(31) (2004), pp. 11506-11508.
14. Y. Wu, G. Chen, H. Ye, Y. Zhu, and S. Wei, Origin of the phase transition of AlN, GaN, and ZnO nanowires, Appl. Phys. Lett. 94 (2009), pp. 253101-1-253101-3.
15. K. Rezouali, M.A. Belkhir, and J.B. Bai, Ab initio study of confinement and surface effects in AlN nanowires, J. Phys. Chem. C 114(26) (2010), pp. 11352-11357
16. M. Zhao, Y. Xia, X. Liu, Z. Tan, B. Huang, C. Song, and L. Mei, First-principles calculations of AlN nanowires and nanotubes: atomic structures, energetics, and surface states, J. Phys. Chem. B 110(17) (2006), pp. 8764-8768.
17. Y. Wu, G. Chen, H. Ye, Y. Zhu, and S. Wei, Structural and electronic properties of 0001. AlN nanowires: a first-principles study, J. Appl. Phys. 104 (2008), pp. 084313-084314.
18. A. Sivastava, N. Tyagi, and R.K. Singh, Structural and electronic properties of lead nanowires: ab-initio study, Mat. Chem. Phys. 127 (2011), pp. 489-494.
19. A. Sivastava, N. Tyagi, and R.K. Singh, First principle study of structural and electronic properties of silicon nanowires, J. Comput. Theor. Nanosci. 8 (2011), pp. 1-8.
20. M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro, Density-functional method for nonequilibrium electron transport, Phys. Rev. B 65 (2002), pp. 165401-1-165401-17 (www.quantumwise.com).
21. J.P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B 23 (1981), pp. 5048-5079.
22. F.D. Murnaghan, The compressibility of media under extreme pressures, Proc. Natl. Acad. Sci. U.S.A. 30(9) (1944), pp. 244-247.
23. S. Saib and N. Bouarissa, Structural properties of AlN from first principles calculations, Eur. Phys. J. B 47 (2005), pp. 379-383.
24. A. Siegel, K. Parlinski, and U.D. Wdowik, Ab initio calculation of structural phase transitions in AlN crystal, Phys. Rev. B 74 (2006), pp. 104116-1-104116-6.
25. Q. Xia, H. Xia, and A.L. Ruoff, Pressure-induced rocksalt phase of aluminum nitride: A metastable structure at ambient condition, J. Appl. Phys. 73 (1993), pp. 8198-8200.
26. N.E. Christensen and I. Gorczyca, Calculated structural phase transitions of aluminum nitride under pressure, Phys. Rev. B 47 (1993), pp. 4307-1314.
27. D. Vogel, P. Kruger, and J. Pollmann, Structural and electronic properties of group-III nitrides, Phys. Rev. B 55 (1997), pp. 12836-12839.
28. Z. Wei, C. Xiang-Rong, C. Ling-Cang, and G. Qing-Quan, Electronic and optical properties of rock-salt AlN under high pressure via first-principles analysis, Commun. Theor. Phys. (Beijing, China) 50 (2008), pp. 990-994.
29. J. Serrano, A. Rubio, E. Hernandez, A. Munoz, and A. Mujica, Theoretical study of the relative stability of structural phases in group-III nitrides at high pressures, Phys. Rev. B 62 (2000), pp. 16612-16623.
30. N.E. Christensen and I. Gorczyca, Optical and structural properties of III-V nitrides under pressure, Phys. Rev. B 50 (1994), pp. 4397-4415.
31. Z. Zhou, J. Zhao, Y. Chen, P. von Rague Schleyer, and Z. Chen, Energetics and electronic structures of AlN nanotubes/wires and their potential application as ammonia sensors, Nanotechnology 18 (2007), pp. 424023-1-424023-7.