Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects

Surface Science

Volumn 621, Issue , 2014, Pages 123-127

  Violante, C ^a   Chiodo, L ^b   Mosca Conte, A ^a   Bechstedt, F ^c   Pulci, O ^a,d  

^a UNIVERSITY OF ROME TOR VERGATA   (Italy)

^b ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^c FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

^d CNR   (Italy)

Author keywords

DFT; Doping; RAS; Semiconductors; Si(111)2 1; Surfaces

Indexed keywords

DFT; EXCHANGE-CORRELATIONS; OPTICAL RESPONSE; RAS; RELATIVE ENERGIES; RELATIVE STABILITIES; ROOM TEMPERATURE; SI (1 1 1);

DOPING (ADDITIVES); SEMICONDUCTOR DOPING; SEMICONDUCTOR MATERIALS; SILICON; STABILITY; SURFACES;

ISOMERS;

EID: 84891788946     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.11.006     Document Type: Article

References (37)

1. K.C. Pandey Phys. Rev. Lett. 47 1981 1913
2. J.E. Northrup, and M.L. Cohen Phys. Rev. Lett. 49 1982 1349
3. F. Ancillotto, W. Andreoni, A. Selloni, R. Car, and M. Parrinello Phys. Rev. Lett. 65 1990 3148
4. C. Violante, A. Mosca Conte, F. Bechstedt, and O. Pulci Phys. Rev. B 86 2012 245313
5. M. Zitzlsperger, R. Honke, P. Pavone, and U. Schröder Surf. Sci. 108 1997 377
6. C.H. Patterson, S. Banerjee, and J.F. McGilp Phys. Rev. B 84 2011 155314
7. S. Nie, R.M. Feenstra, J.Y. Lee, and M.H. Kang J. Vac. Sci. Technol. A 22 4 2004 1671
8. G. Bussetti, B. Bonanni, S. Cirilli, A. Violante, M. Russo, C. Goletti, P. Chiaradia, O. Pulci, M. Palummo, R. Del Sole, P. Gargiani, M.G. Betti, C. Mariani, R.M. Feenstra, G. Meyer, and K.H. Rieder Phys. Rev. Lett. 106 2011 067601
9. K. Löser, M. Wenderoth, T.K.A. Spaeth, J.K. Garleff, R.G. Ulbrich, M. Pötter, and M. Rohlfing Phys. Rev. B 86 2012 085303
10. G. Roma, and L. Chiodo Phys. Rev. B 87 2013 245420
11. L.A. Constantin, L. Chiodo, E. Fabiano, I. Bodrenko, and F. Della Sala Phys. Rev. B 84 2011 045126
12. L. Schimka, J. Harl, A. Stroppa, A. Grneis, M. Marsman, F. Mittendorfer, and G. Kresse Nat. Mater. 9 2010 741744
13. A. Stroppa, and G. Kresse New J. Phys. 10 2008 063020
14. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
15. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
16. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
17. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, L.A. Constantin, and J. Sun Phys. Rev. Lett. 103 2009 026403
18. Y. Zhang, and W. Yang Phys. Rev. Lett. 80 1998 890
19. L. Chiodo, L.A. Constantin, E. Fabiano, and F. Della Sala Phys. Rev. Lett. 108 2012 126402
20. K. Lee, D. Murray, L. Kong, B.I. Lundqvist, and D.C. Langreth Phys. Rev. B 82 2010 081101(R)
21. J.P. Perdew, M. Ernzerhof, and K. Burke J. Chem. Phys. 105 1996 9982
22. C. Adamo, and V. Barone J. Chem. Phys. 110 1999 6158
23. H. Xiao, J. Tahir-Kheli, and A. Goddard J. Phys. Chem. Lett. 2 2011 212217
24. a list of input coordinates is available online in the Supplementary Material, http://dx.doi.org/10.1016/j.susc.2013.11.006.
25. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. Chiarotti, M. Cococcioni, I. Dabo, A.D. Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, and R.M. Wentzcovitch J. Phys. Condens. Matter 21 2009 395502
26. G. Xu, B. Deng, Z. Yu, S.Y. Tong, M.A. Van Hove, F. Jona, and I. Zasada Phys. Rev. B 70 2004 045307
27. I. Gierz, T. Suzuki, E. Frantzeskakis, S. Pons, S. Ostanin, A. Ernst, J. Henk, M. Grioni, K. Kern, and C.R. Ast Phys. Rev. Lett. 103 2009 046803
28. E. Frantzeskakis, S. Pons, and M. Grioni Phys. Rev. B 82 2010 085440
29. Q. Zhu, and N.F. Materer Chem. Phys. Lett. 496 2010 270275
30. D.E. Aspnes, J.F. Harbinson, A.A. Studna, and L.T. Florez J. Vac. Sci. Technol. A 6 1988 1327
31. F. Manghi, R. Del Sole, A. Selloni, and E. Molinari Phys. Rev. B 39 1989 13005
32. M. Rohlfing, and S.G. Louie Phys. Rev. Lett. 83 1999 856
33. O. Pulci, A. Marini, M. Palummo, and R. Del Sole Phys. Rev. B 82 2010 205319
34. C. Goletti, G. Bussetti, F. Arciprete, P. Chiaradia, and G. Chiarotti Phys. Rev. B 66 2002 153307
35. C. Goletti, G. Bussetti, P. Chiaradia, and G. Chiarotti J. Phys. Condens. Matter 16 2004 S4289
36. M. Rohlfing, M. Palummo, G. Onida, and R. Del Sole Phys. Rev. Lett. 85 2000 5440
37. The ETSF: An e-Infrastructure That Bridges Simulations and Experiments A.Y. Matsuura, N. Thrupp, X. Gonze, Y. Pouillon, G. Bruant, and G. Onida Comp. Sci. Eng. 14 2012 22