Defect levels of dangling bonds in silicon and germanium through hybrid functionals

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 7, 2008, Pages

  Broqvist, Peter ^a   Alkauskas, Audrius ^a   Pasquarello, Alfredo ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 50049088844     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.075203     Document Type: Article

References (29)

1. 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).
2. 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).
3. V. V. Afanas'ev and A. Stesmans, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1688453 84, 2319 (2004).
4. V. V. Afanas'ev, Y. G. Fedorenko, and A. Stesmans, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1947372 87, 032107 (2005).
5. E. H. Poindexter, G. J. Gerardi, M.-E. Rueckel, P. J. Caplan, N. M. Johnson, and D. K. Biegelsen, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.333819 56, 2844 (1984).
6. M. J. Uren, J. H. Stathis, and E. Cartier, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.363349 80, 3915 (1996).
7. J. R. Weber, A. Janotti, P. Rinke, and C. G. Van de Walle, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2793184 91, 142101 (2007).
8. J. Tersoff, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.465 52, 465 (1984).
9. A. Dimoulas, P. Tsipas, A. Sotiropoulos, and E. K. Evangelou, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2410241 89, 252110 (2006).
10. T. Nishimura, K. Kita, and A. Toriumi, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2789701 91, 123123 (2007).
11. 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).
12. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
13. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472933 105, 9982 (1996).
14. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
15. F. Gygi and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.4405 34, 4405 (1986).
16. P. Broqvist and A. Pasquarello, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2424441 89, 262904 (2006).
17. P. Broqvist and A. Pasquarello, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2643300 90, 082907 (2007).
18. F. Devynck, F. Giustino, P. Broqvist, and A. Pasquarello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.075351 76, 075351 (2007).
19. P. Broqvist, A. Alkauskas, and A. Pasquarello, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2907704 92, 132911 (2008).
20. A. Alkauskas, P. Broqvist, and A. Pasquarello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.046405 101, 046405 (2008).
21. We used the PWSCF code provided at http://www.quantum-espresso.org/
22. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985)
23. CPMD, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001
24. J. Hutter and A. Curioni, ChemPhysChem CPCHFT 1439-4235 10.1002/cphc.200500059 6, 1788 (2005).
25. C. G. Van de Walle and J. Neugebauer, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1682673 95, 3851 (2004).
26. G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.4014 51, 4014 (1995).
27. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Ángyán, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2187006 124, 154709 (2006).
28. J. E. Northrup, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.5875 40, 5875 (1989).
29. To support this procedure, we carried out full structural relaxations within PBE0 for a 64-atom supercell finding defect levels differing by at most 0.05 eV.