Skip to main content Accessibility help

Structural Band Gap Engineering

  • Alexander A. Demkov (a1) (a2), Otto F. Sankey (a2) and M. Fuentes (a2) (a3)


In this paper we discuss a novel approach to the band gap engineering of semiconductors Si, Ge, GaAs and AIN. We suggest that nanoporous polymorphs of these materials may exist which would offer a significant variation of the electronic band gap. Structurally, nanoporous semiconductors are related to the zeolitic nets, and a systematic procedure of generating these structures from the (4;2) nets is described. We use the ab initio total energy quantum molecular dynamics method Fireball96 to investigate the energetics and the electronic properties of these nanoporous or “expanded” semiconductor phases.



Hide All
1. Haeringen, W. van, Bobbert, P.A., Backes, W.H., phys. stat. sol. (b) 202, 63 (1997).
2. Nesper, R., Vogel, K., Blochl, P., Angew. Chem. Int. Ed. Engl. 32, 701 (1993).
3. Adams, G.B., O'Keeffe, M., Demkov, A.A., Sankey, O.F., Huang, Y., Phys. Rev. B 49, 8048 (1994).
4. Demkov, A.A., Sankey, O.F., Gryko, J., McMillan, P.F., Phys. Rev. B 55, 6904 (1997)
5. Cros, C., Pouchard, M., Hagenmuller, P., Kasper, J.S., Bull. Soc. Chim. France 7, 2737 (1968).
6. Demkov, A.A., Ortega, J., Sankey, O.F., Grumbach, M., Phys. Rev. B 52, 1618 (1995).
7. Sankey, O.F., Demkov, A.A., Windl, W., Fritsch, J., Lewis, J.P., M. Fuentes-Cabrera, Int. J. Quantum Chem., XX (1997).
8. Grigorian, L., Fang, S., Eklund, P.C., Bulletin of the American Physical Society 42, 67 (1997).
9. Demkov, A., Sankey, O., Schmidt, K., Adams, G., O'Keeffe, M., Phys. Rev. B 50, 17 001 (1994).
10. Smelyansky, V., Tse, J., Chem. Phys. Lett. 264, 459 (1997).
11. Gryko, J., McMillan, P., Sankey, O., Phys. Rev. B 54, 3037 (1996).
12. Saito, S., Oshiyama, A., Phys. Rev B 51, 2628 (1995).
13. Demkov, A.A., Windl, W., Sankey, O.F., Phys. Rev. B 53, 11288 (1996).
14. Schuster, H., Westerhaus, W., Z. Naturforsch 30b, 805 (1975).
15. Greenwood, N., Eamshaw, A., Chemistry of the Elements, (Pergamon Press, Oxford, 1994) p. 295
16. Fritsch, J. (private communication)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed