Effect of surface stoichiometry on the band gap of the pyrite FeS 2(100) surface

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 8, 2012, Pages

  Zhang, Y N ^a   Hu, J ^a   Law, M ^a   Wu, R Q ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84863254335     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.085314     Document Type: Article

References (33)

1. R. Murphy and D. R. Strongin, Surf. Sci. Rep. 10.1016/j.surfrep.2008.09. 002 64, 1 (2009).
2. A. Ennaoui, S. Fiechter, W. Jaegermann, and H. Tributsch, J. Electrochem. Soc. 0013-4651 10.1149/1.2108553 133, 97 (1986).
3. K. Bilker, N. Alonso-Vante, and H. Tributsch, J. Appl. Phys. 0021-8979 10.1063/1.351925 72, 5721 (1992).
4. V. Antonuccia, A. S. Aricò, N. Giordano, P. L. Antonucci, U. Russo, D. L. Cocke, and F. Crea, Sol. Cells 0379-6787 10.1016/0379-6787(91) 90016-I 31, 119 (1991).
5. A. Ennaoui, S. Fiechter, Ch. Pettenkofer, N. Alonso-Vante, K. Büker, M. Bronold, Ch. Höpfner, and H. Tributsch, Sol. Energy Mater. Sol. Cells 0927-0248 10.1016/0927-0248(93)90095-K 29, 289 (1993).
6. M. Bronold, Y. Tomm, and W. Jaegermann, Surf. Sci. 0039-6028 10.1016/0039-6028(94)90230-5 314, L 931 (1994).
7. P. Raybaud, G. Kresse, J. Hafner, and H. Toulhoat, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/9/50/013 9, 11085 (1997);
8. P. Raybaud, G. Kresse, J. Hafner, and H. Toulhoat, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/9/50/014 9, 11107 (1997).
9. G. U. von Oertzen, W. M. Skinner, and H. W. Nesbitt, Phys. Rev. B 1098-0121 10.1103/PhysRevB.72.235427 72, 235427 (2005). (Pubitemid 43285340)
10. A. Stirling, M. Bernasconi, and M. Parrinello, Phys. Rev. B 1098-0121 10.1103/PhysRevB.75.165406 75, 165406 (2007).
11. J. Muscat, A. Hung, S. Russo, and I. Yarovsky, Phys. Rev. B 1098-0121 10.1103/PhysRevB.65.054107 65, 054107 (2002).
12. M. R. Philpott, I. Y. Goliney, and T. T. Lin, J. Chem. Phys. 0021-9606 10.1063/1.1635362 120, 1943 (2004).
13. J. Hu, Y. N. Zhang, M. Law, and R. Q. Wu, Phys. Rev. B 1098-0121 10.1103/PhysRevB.85.085203 85, 085203 (2012).
14. J. D. Burton and E. Y. Tsymbal, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.107.166601 107, 166601 (2011).
15. K. Sato, L. Bergqvist, J. Kudrnovský, P. H. Dederichs, O. Eriksson, I. Turek, B. Sanyal, G. Bouzerar, H. Katayama-Yoshida, V. A. Dinh, T. Fukushima, H. Kizaki, and R. Zeller, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.82.1633 82, 1633 (2010).
16. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
17. P. E. Blöchl, Phys. Rev. B 1098-0121 10.1103/PhysRevB.50.17953 50, 17953 (1994).
18. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
19. V. I. Anisimov, F. Aryasetiaswan, and A. I. Lichtenstein, J. Phys. Condens. Matter 0953-8984 10.1088/0953-8984/9/4/002 9, 767 (1997).
20. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 1098-0121 10.1103/PhysRevB.57.1505 57, 1505 (1998).
21. M. Birkholz, S. Fiechter, A. Hartmann, and H. Tributsch, Phys. Rev. B 1098-0121 10.1103/PhysRevB.43.11926 43, 11926 (1991).
22. I. J. Ferrer, D. M. Nevskaia, C. de las Heras, and C. Sánchez, Solid State Commun. 0038-1098 10.1016/0038-1098(90)90455-K 74, 913 (1990). (Pubitemid 20736256)
23. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
24. K. Reuter and M. Scheffler, Phys. Rev. B 1098-0121 10.1103/PhysRevB.65. 035406 65, 035406 (2001).
25. K. Ellmer and C. Hopfner, Philos. Mag. A 0141-8610 10.1080/ 01418619708214015 75, 1129 (1997).
26. R. Sun, M. K. Y. Chan, and G. Ceder, Phys. Rev. B 1098-0121 10.1103/PhysRevB.83.235311 83, 235311 (2011).
27. D. R. Alfonso, J. Phys. Chem. C 1932-7447 10.1021/jp100578n 114, 8971 (2010).
28. J. Puthussery, S. Seefeld, N. Berry, M. Gibbs, and M. Law, J. Am. Chem. Soc. 133, 716 (2011).
29. M. J. Bronold, C. Pettenkofer, and W. Jaegermann, J. Appl. Phys. 0021-8979 10.1063/1.358393 76, 5800 (1994).
30. R. F. W. Bader, Atoms in Molecules: a Quantum Theory (Oxford University Press, New York, 1990).
31. L. P. Yu, S. Lany, R. Kykyneshi, V. Jieratum, R. Ravichandran, B. Pelatt, E. Altschul, H. A. S. Platt, J. F. Wager, D. A. Keszler, and A. Zunger, Adv. Energy Mater. 1614-6832 10.1002/aenm.201100351 1, 748 (2011).
32. S. Fiechter, Sol. Energy Mater. Sol. Cells 0927-0248 10.1016/j.solmat. 2004.02.036 83, 459 (2004).
33. S. M. Sze and K. K. Ng, Physics of Semiconductor Devices, 3rd ed. (Wiley Interscience, Hokoben, New Jersey, 2007).