Band offsets at the Ge/ GeO2 interface through hybrid density functionals

Applied Physics Letters

Volumn 94, Issue 14, 2009, Pages

  Broqvist, Peter ^a   Binder, Jan Felix ^b   Pasquarello, Alfredo ^b  

^a EPFL   (Switzerland)

^b INSTITUT ROMAND DE RECHERCHE NUMÉRIQUE EN PHYSIQUE DES MATÉRIAUX IRRMA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ATOMISTIC MODELS; BAND GAPS; BAND OFFSETS; CRYSTALLINE GE; HYBRID DENSITIES; HYBRID DENSITY FUNCTIONAL; LOW ENERGIES; OXIDE COMPONENTS; STRUCTURAL PARAMETERS; TRANSITION REGIONS; VALENCE BAND OFFSETS;

GERMANIUM; MOLECULAR DYNAMICS;

DYNAMICS;

EID: 64349092645     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3116612     Document Type: Article

References (32)

1. M. Houssa, A. Satta, E. Simoen, B. De Jaeger, M. Caymax, M. Meuris, and M. Heyns, in Germanium Based Technologies: From Materials to Devices, edited by, C. Claeys, and, E. Simoen, (Elsevier, Amsterdam, 2007), p. 233.
2. C. O. Chui, S. Ramanathan, B. B. Triplett, P. McIntyre, and K. C. Saraswat, IEEE Electron Device Lett. EDLEDZ 0741-3106 10.1109/LED.2002.801319 23, 473 (2002).
3. H. Shang, H. Okorn-Schmidt, J. Ott, P. Kozlowski, S. Steen, E. C. Jones, H. S. Wong, and W. Hanesch, IEEE Electron Device Lett. EDLEDZ 0741-3106 10.1109/LED.2003.810879 24, 242 (2003).
4. V. V. Afanas'ev and A. Stesmans, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1688453 84, 2319 (2004).
5. V. V. Afanas'ev, Y. G. Fedorenko, and A. Stesmans, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1947372 87, 032107 (2005).
6. E. Martinez, O. Renault, L. Fourdrinier, L. Clavelier, C. Le Royer, C. Licitra, T. Veyron, J. M. Hartmann, V. Loup, L. Vandroux, M. J. Guittet, and N. Barret, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2437096 90, 053508 (2007).
7. A. Ohta, H. Nakagawa, H. Murakami, S. Higashi, and S. Miyazaki e-J. Surf. Sci. Nanotechnol. SSNUA9 1348-0391 10.1380/ejssnt.2006.174 4, 174 (2006).
8. M. Perego, G. Scarel, M. Fanciulli, I. L. Fedushkin, and A. A. Skatova, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2723684 90, 162115 (2007).
9. M. Houssa, G. Pourtois, M. Caymax, M. Meuris, and M. M. Heyns, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2007.12.040 602, L25 (2008).
10. R. Shaltaf, G. -M. Rignanese, X. Gonze, F. Giustino, and A. Pasquarello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.186401 100, 186401 (2008).
11. A. Alkauskas, P. Broqvist, F. Devynck, and A. Pasquarello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.106802 101, 106802 (2008).
12. P. Broqvist, A. Alkauskas, and A. Pasquarello, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2907704 92, 132911 (2008).
13. J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
14. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
15. J. Perdew, K. Burke, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472933 105, 9982 (1996).
16. F. Gygi and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.4405 34, 4405 (1986).
17. We use the quantum-espresso code available from www.quantum-espresso.org
18. CPMD v3.11.1, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
19. We obtained a=5.085 Å and c=5.746 Å to be compared with the experimental values aexpt =4.985 Å and cexpt =5.648 Å [H. E. Swanson and E. Tatge, Natl. Bur. Stand. Circ. (U. S.) 539, 51 (1953)]. 0002-7820
20. A. C. Wright, G. Etherington, J. A. E. Desa, R. N. Sinclair, G. A. N. Connell, and J. C. Mikkelsen, Jr., J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(82)90109-0 49, 63 (1982).
21. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985); A. Pasquarello, K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.1982 69, 1982 (1992); K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.10142 47, 10142 (1993).
22. P. Broqvist and A. Pasquarello, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2643300 90, 082907 (2007).
23. P. S. Salmon, A. C. Barnes, R. A. Martin, and G. J. Cuello, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/41/415110 19, 415110 (2007).
24. D. L. Price, M. L. Saboungi, and A. C. Barnes, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.3207 81, 3207 (1998).
25. T. Lange, W. Njooge, H. Weis, M. Beckers, and M. Wuttig, Thin Solid Films THSFAP 0040-6090 10.1016/S0040-6090(99)01106-2 365, 82 (2000).
26. T. Tamura, G. -H. Lu, R. Yamamoto, and M. Kohyama, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.195204 69, 195204 (2004).
27. F. Giustino and A. Pasquarello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.187402 95, 187402 (2005); A. Bongiorno, A. Pasquarello, M. S. Hybertsen, and L. C. Feldman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.186101 90, 186101 (2003); A. Bongiorno and A. Pasquarello, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1604470 83, 1417 (2003).
28. P. Broqvist, A. Alkauskas, and A. Pasquarello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.78.075203 78, 075203 (2008).
29. F. Devynck, F. Giustino, P. Broqvist, and A. Pasquarello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.075351 76, 075351 (2007).
30. F. Giustino and A. Pasquarello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.144104 71, 144104 (2005).
31. L. Giacomazzi, P. Umari, and A. Pasquarello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.155208 74, 155208 (2006).
32. C. G. Van de Walle and R. M. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.5621 34, 5621 (1986).