Structural and Electronic Stability for Adsorption of Nb on a Polar AlN Surface
Abstract
The present paper reports first principle calculations to assess the adsorption and diffusion of a Nb atom on a 2×2 AlN(0001) surface constructed with the supercell model. These calculations solve the Kohn-Sham equations over a base of plane waves and atomic pseudopotentials, using the Generalized Gradient Approximation to describe electron-electron interaction within the framework of the Density Functional Theory. In addition, the most favorable adsorption model is assessed through the T1, T4, and H3 high symmetry sites. Based on this, it is found that the most favorable energy structures are those of a Nb atom located at the H3 and T4 sites, while the adsorption of Nb on an aluminum atom (T1 site) is unfavorable. The diffusion of Nb on the surface denotes an activation energy of 0.453 eV from T4 toward H3. The results from adsorbate–surface reconstructions at different high symmetry points exhibit a lateral relaxation of a few hundredths of an Angstrom unit against its most stable configuration. Lastly, the study compares the density values of the different AlN(0001) clean surface states and assesses the reconstructions that denote greater energy favorability.
Downloads
Subjects:
Adsorption, DiffusionDisciplines:
ChemisitryReferences
• Ambacher O. 1998. Growth and applications of Group III-nitrides. Journal of Physics D. 31:2653. https://doi.org/10.1088/0022-3727/31/20/001
• Averbek R and Riechert H. 1999. Quantitative Model for the MBE-Growth of Ternary Nitrides. Physic Status Solidi A. 176:301. DOI: 10.1002/(SICI)1521-396X(199911)176:1<301::AID-PSSA301>3.0.CO;2-H
• Bourret A, Adelmann C, Daudin B, Rouviere J, Feuillet G, and Mula G. 2001. Strain relaxation in (0001) AlN/GaN heterostructures. PHYSICAL REVIEW B. 63:245307. https://doi.org/10.1103/PhysRevB.63.245307
• Chaudhuri J, Nyakiti L, Lee R, Gu Z, Edgar J, Wen J. (2007). 2007. Thermal oxidation of single crystalline aluminium nitride. Materials Characterization. Vol. 58, No. 8-9, pp. 672-679, ISSN 1044-5803. https://doi.org/10.1016/j.matchar.2006.11.013
• Carvalho L. 2004. Estudo do comportamento de revestimentos a base de niobio aplicados por aspersão térmica a chama, na corrosão de aços ao carbono em presença de ácidos naftênicos e sulfetos em altas temperaturas. Tesis de doctorado, Universidade Federal de Rio de Janeiro, Rio de Janeiro, Brasil.
• Feenstra R, Dong Y, Lee C, and Northrup J. 2005. Recent developments in surface studies of GaN and AlN. J. Vac. Sci. Technol. B. 23:1174. https://doi.org/10.1116/1.1881612
• Gonzalez-Hernandez R, Lopez-Pérez W, Moreno-Armenta M y Rodriguez J. 2010. Vanadium adsorption and incorporation at the GaN(0001) surface: A first-principles study. Phys. Rev. B 81, 195407. https://doi.org/10.1103/PhysRevB.81.195407
• Heying B, Averbeck R, Chen L, Haus E, Riechert H, and Speck J. 2000. Control of GaN surface morphologies using plasma-assisted molecular beam epitaxy. Journal of Applied Physics, 88:1855. doi: 10.1063/1.1305830
• Hu C, Li J, Zhang Y, Hu X, Lu N, Chen Y. 2006. A DFT study of O2 adsorption on periodic GaN (0001) and (000-1) surfaces. Chem.Phys. Lett. 424, 273. 10.1016/j.cplett.2006.04.021
• Hohenberg P and Kohn W. 1964. Inhomogeneous Electron Gas. Phys. Rev. B136, 864. https://doi.org/10.1103/PhysRev.136.B864
• Kohn W and Sham L. 1965. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 140, A1163. https://doi.org/10.1103/PhysRev.140.A1133
• Ke He1, L. Y. Ma1, X. C. Ma1, J. F. Jia1 and Q. K. Xue2. AÑO. Two-dimensional growth of Fe thin films with perpendicular magnetic anisotropy on GaN(0001). Applied Physics Letters 51.
• imon V, Brand S, Clark S y Abram R. 2005. Titulo. J. Phys.: Condens. Matter 17 (2005) 17.
• Jackson T, Virkar A, More K, Dinwiddie R, and Cutler R. 1997. High-Thermal-Conductivity Aluminum Nitride Ceramics: The Effect of Thermodynamic, Kinetic, and Microstructural Factors. Journal of the American Ceramic Society, 80, 1421-1435. https://doi.org/10.1111/j.1151-2916.1997.tb03000.x
• Jindal V and Shahedipour-Sandvik F. 2009. Density functional theoretical study of surface structure and adatom kinetics for wurtzite AlN. J. Appl. Phys., 105:084902. 38, 48 48, 50 https://doi.org/10.1063/1.3106164
• W. Kohn and L. Sham. 1965. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 140, A1163. https://doi.org/10.1103/PhysRev.140.A1133
• Lee C, Dong Y and Feenstra R. 2003. Reconstrutions of the AlN(0001) surface . PHYSICAL REVIEW B, 68:205317. https://doi.org/10.1103/PhysRevB.68.205317
• Laasonen K, Pasquarello A, Car R, Lee C y Vanderbilt D. 1993. Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. Phys. Rev. B 47, 10142. https://doi.org/10.1103/PhysRevB.47.10142
• Northrup J, Di Felice R and Neugebauer J. 1997. Atomic structure and stability of AlN(0001) and (000̱1) surfaces. Phys. Rev. B, 55:13878. https://doi.org/10.1103/PhysRevB.55.13878
• Marulanda J, García A. y Vitola J. 2009. Protección contra la corrosión por sales fundidas de un acero al carbono por rociado térmico. Dyna, Año 76, Nro 157, pp. 251-256. https://revistas.unal.edu.co/index.php/dyna/article/download/28205/35524
• Monkhorst H y Pack J. 1976. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188.6. https://doi.org/10.1103/PhysRevB.13.5188
• Onojima N, Suda J, Kimoto T and Matsunami H. 2003. Growth of high-quality non-polar AlN on 4H-SiC(11–20) substrate by molecular-beam epitaxy. Physic Status Solidi C. 0:2502. DOI: 10.1002/pssc.200303396
• Onojima N, Suda J and Matsunami H. 2002. Molecular-beam epitaxial growth of insulating AlN on surface-controlled 6H–SiC substrate by HCl gas etching. Appl. Phys. Lett. 80:76. https://doi.org/10.1063/1.1428620
• Ponce F and Bour D. 1997. Nitride-based semiconductors for blue and Green light-emitting divices. Nature (London), 386:351. doi:10.1038/386351a0
• Prinz G, Ladenburger A, Feneberg M, Schirra M, Thapa S, Bickermann M, Epelbaum B, Scholz F, Thonke K, Sauer R. 2006. Photoluminescence, cathodoluminescence, and reflectance study of AlN layers and AlN single crystals. Superlattices & Microstructures, Vol. 40, No. 4-6, pp. 513-518, ISSN 0749-6036. https://doi.org/10.1016/j.spmi.2006.10.001
• Perdew J, Burke K and Ernzerhof M. 1996. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865 3. https://doi.org/10.1103/PhysRevLett.77.3865
• Souza A. 2000. Colapso de dutos flexíveis sob pressão externa, Boletín técnico, Petrobras, Rio de Janeiro, Brasil.
• Stampft C y Freeman A. 2003. Metallic to insulating nature of TaNx: Role of Ta and N vacancies . Phys. Rev. B 67 (2003) 64108.5 https://doi.org/10.1103/PhysRevB.67.064108
• Tomanik E, Zabeu C. y Almeida G. 2003. Abnormal wear on piston top groove, Mahle metal leve s.a. Paper SAE 2003-01-1102. https://doi.org/10.4271/2003-01-1102.
• Tung R and GrahamW. 1980. single atom self-diffusion on nickel surfaces. Surf. Sci, 97:73. https://doi.org/10.1016/0039-6028(80)90104-1
• Takeuchi N, Selloni A, Myers T and Doolittle A. 2005. Adsorption and diffusion of Ga and N adatoms on GaN surfaces: Comparing the effects of Ga coverage and electronic excitation. Phys. Rev. B, 72:115307. https://doi.org/10.1103/PhysRevB.72.115307
• Vurgarftman I, Meyer J, and Ram-Mohan L. 2001. Band parameters for iii-v compound semiconductor and their alloys. Journal of Applied Physics., 89(11):5815-5863. doi: 10.1063/1.1368156
• Van de Leemput L and Van Kempen H. 1992. Scanning tunnelling microscopy. Rep. Prog. Phys. 55:1165.
https://doi.org/10.1088/0034-4885/55/8/002
• Vanderbilt D.1990. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892. https://doi.org/10.1103/PhysRevB.41.7892
• Watari k, Hwang H, Toriyama M and Kanzaki S. 1996. Low‐Temperature Sintering and High Thermal Conductivity of YLiO2‐Doped AlN Ceramics. Journal of the American Ceramic Society. 79, 1979-1981. https://doi.org/10.1111/j.1151-2916.1996.tb08024.x
• Wang F, Kruger P and Pollmann J. 2001. Electronic structure of 1×1 GaN(0001) and GaN(000-1)surfaces . Phys. Rev. B. 64, 035305. https://doi.org/10.1103/PhysRevB.64.035305
• Zywietz T, Neugebauer J and Scheffler M. 1998. Adatom diffusion at GaN (0001) and (0001) surfaces. Appl. Phys. Lett, 73:487. https://doi.org/10.1063/1.121909
| Article metrics | |
|---|---|
| Abstract views | |
| Galley vies | |
| PDF Views | |
| HTML views | |
| Other views | |
