Hostname: page-component-cd9895bd7-mkpzs Total loading time: 0 Render date: 2024-12-29T10:58:31.307Z Has data issue: false hasContentIssue false
  • English
  • Français

Electronic Properties and Stability of Artificial In-N Molecules

Published online by Cambridge University Press:  01 February 2011

Liudmila A Pozhar  and
William C Mitchel
Liudmila A Pozhar
Affiliation:
lpozhar@yahoo.com, University of Alabama, the Center for Materials for Information Technology, P.O. Box 870209, Tuscaloosa, AL, 35487-0209, United States, (205) 348-0030, (205) 348-2346
William C Mitchel
Affiliation:
lpozhar@yahoo.com, University of Alabama, the Center for Materials for Information Technology, P.O. Box 870209, Tuscaloosa, AL, 35487-0209, United States, (205) 348-0030, (205) 348-2346
Get access

Abstract

In the work reported here the Hartree-Fock (HF), restricted open shell HF (ROHF), and multiconfiguration self-consistent field (CI/CASSCF/MCSCF) methods are used to predict electronic properties of several artificial molecules of InAsN and indium nitride whose structure and composition have been derived from those of the corresponding symmetry elements of the zincblende and wurtzite bulk lattices. Both quantum-confined and “vacuum” clusters (whose geometry has been optimized without any spatial constraints applied to the atomic positions) were studied focusing on the electronic energy level structure, direct optical transition energy (OTE), and charge and spin distributions. The obtained results indicate that inclusion of “impurity” atoms (such as As atoms) may enhance stability of both vacuum and confined pyramidal In-N molecules and provide for manipulations of the OTE in a wide range of its values. The CI/CASSCF/MCSCF OTEs of the studied wurtzite-based clusters may also vary in a wide range, from 1.7440 eV for the smallest pre-designed prismatic molecule In6N6 to 6.9780 eV for its almost perfect prismatic “vacuum” counterpart. These evaluations closely correlate with experimental data available in literature.

Keywords

electronic structurenitridenanostructure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 955: Symposium I – Advances in III-V Nitride Semiconductor Materials and Devices , 2006 , 0955-I07-39
Copyright
Copyright © Materials Research Society 2007

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Crawley, D., Nikolic, K. and Rorshaw, M., 3-D Nanoelectronic Computer Architecture and Implementation, Taylor & Francis/CRC Press, London, 2004.Google Scholar
2. Pozhar, L. A., Yeates, A. T., Szmulowicz, F. and Mitchel, W. C., Phys. Rev. B 74, 085306 (11) (2006) [also: Ibid, Virtual J. Nanoscale Sci & Technol. 14, No. 8 (2006), http://www.vjnano.org] and References therein.Google Scholar
3. Cardelino, B.H., Moore, C. E., Cardelino, C. A., Frazier, D. O., and Bachmann, K. J., J. Phys. Chem. A 105, 849 (2001); S. Zhang and N. Chen, Chem. Phys. 309, 309 (2005).Google Scholar
4. Briant, G.W. and Jaskolski, W., Mat. Res. Soc. Proc., 789, N13.2 (2004).Google Scholar
5. Pozhar, L. A., Yeates, A. T., Szmulowicz, F. and Mitchel, W.C., Mat. Res. Soc. Proc. 829, 49 (2005).Google Scholar
6. See Shubina, T. V., Ivanov, S. I., Jmerik, V. N., Solnyshkov, D. D., Vekshin, V. A., and Kop'ev, P. S., Phys. Rev. Lett. 92, 117407 (2004); M.-S. Hu, W.-M. Wang, T.T. Chen, L.-S. Hong, C.-W. Chen, C.-C. Chen, Y.-F. Chen, K.-H. Chen, and L.-C. Chen, Adv. Func. Mater. 16, 537 (2006), and References therein.Google Scholar