Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

Journal of Applied Physics

Volumn 116, Issue 9, 2014, Pages

  Sarmiento Pérez, Rafael ^a   Botti, Silvana ^a   Schnohr, Claudia S ^b   Lauermann, Iver ^c   Rubio, Angel ^d,e   Johnson, Benjamin ^e  

^a UNIVERSITÉ LYON 1   (France)

^b FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

^c HAHN MEITNER INSTITUT   (Germany)

^d UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^e FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COPPER COMPOUNDS; COPPER METALLOGRAPHY; ELECTRONIC PROPERTIES; ELECTRONIC STATES; ENERGY GAP; X RAY ABSORPTION SPECTROSCOPY;

AB INITIO CALCULATIONS; ABSORPTION EDGES; ALLOY COMPOSITIONS; ATOMIC ENVIRONMENT; ELEMENT SPECIFIC; LOCALIZED STATE; SPATIAL AVERAGE; UNOCCUPIED ELECTRONIC STATE;

DENSITY FUNCTIONAL THEORY;

EID: 84924542346     PISSN: 00218979     EISSN: 10897550     Source Type: Journal    
DOI: 10.1063/1.4893579     Document Type: Article

References (31)

1. P. Jackson, D. Hariskos, E. Lotter, S. Paetel, R. Wuerz, R. Menner, W. Wischmann, and M. Powalla, Prog. Photovoltaics 19, 894 (2011). 10.1002/pip.1078
2. A. Chirila, P. Reinhard, F. Pianezzi, P. Bloesch, A. R. Uhl, C. Fella, L. Kranz, D. Keller, C. Gretener, H. Hagendorfer, D. Jaeger, R. Erni, S. Nishiwaki, S. Buecheler, and A. N. Tiwari, Nature Mater. 12, 1107 (2013). 10.1038/nmat3789
3. B. Johnson, J. Klaer, S. Merdes, M. Gorgoi, B. Höpfner, A. Vollmer, and I. Lauermann, J. Electron Spectrosc. 190, 42 (2013). 10.1016/j.elspec.2013.01.007
4. See supplementary material at http://dx.doi.org/10.1063/1.4893579 E-JAPIAU-116-069432 for the measured and calculated spectra of the other absorption edges.
5. S. Medling, Y. Lee, H. Zheng, J. F. Mitchell, J. W. Freeland, B. N. Harmon, and F. Bridges, Phys. Rev. Lett. 109, 157204 (2012). 10.1103/PhysRevLett.109.157204
6. T. Saitoh, T. Mizokawa, A. Fujimori, M. Abbate, Y. Takeda, and M. Takano, Phys. Rev. B 56, 1290 (1997). 10.1103/PhysRevB.56.1290
7. Y. Jiang, F. Bridges, N. Sundaram, D. P. Belanger, I. E. Anderson, J. F. Mitchell, and H. Zheng, Phys. Rev. B 80, 144423 (2009). 10.1103/PhysRevB.80.144423
8. A. Zunger, S.-H. Wei, L. Ferreira, and J. Bernard, Phys. Rev. Lett. 65, 353 (1990). 10.1103/PhysRevLett.65.353
9. M. Jaros, Rep. Prog. Phys. 48, 1091 (1985). 10.1088/0034-4885/48/8/001
10. J. Vidal, S. Botti, P. Olsson, J.-F. Guillemoles, and L. Reining, Phys. Rev. Lett. 104, 056401 (2010). 10.1103/PhysRevLett.104.056401
11. A. van de Walle, P. Tiwary, M. de Jong, D. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, and Z.-K. Liu, Calphad 42, 13 (2013). 10.1016/j.calphad.2013.06.006
12. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
13. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
14. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
15. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997). 10.1103/PhysRevLett.78.1396
16. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). 10.1103/PhysRevB.44.943
17. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
18. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906(E) (2006). 10.1063/1.2204597
19. S. Botti, D. Kammerlander, and M. A. L. Marques, Appl. Phys. Lett. 98, 241915 (2011). 10.1063/1.3600060
20. I. Aguilera, J. Vidal, P. Wahnón, L. Reining, and S. Botti, Phys. Rev. B 84, 085145 (2011). 10.1103/PhysRevB.84.085145
21. L. Gütay, D. Regesch, J. K. Larsen, Y. Aida, V. Depredurand, A. Redinger, S. Caneva, S. Schorr, C. Stephan, J. Vidal, S. Botti, and S. Siebentritt, Phys. Rev. B 86, 045216 (2012). 10.1103/PhysRevB.86.045216
22. A. Schleife, F. Fuchs, C. Rödl, J. Furthmüller, and F. Bechstedt, Appl. Phys. Lett. 94, 012104 (2009). 10.1063/1.3059569
23. G. Bunker, Introduction to XAFS (Cambridge University Press, 2010).
24. J. J. Rehr and A. L. Ankudinov, Coord. Chem. Rev. 249, 131 (2005). 10.1016/j.ccr.2004.02.014
25. J. C. Mikkelsen and J. B. Boyce, Phys. Rev. Lett. 49, 1412 (1982). 10.1103/PhysRevLett.49.1412
26. C. S. Schnohr, L. L. Araujo, P. Kluth, D. J. Sprouster, G. J. Foran, and M. C. Ridgway, Phys. Rev. B 78, 115201 (2008). 10.1103/PhysRevB.78.115201
27. C. S. Schnohr, " Binary and ternary random alloys," in X-ray Absorption Spectroscopy of Semiconductors, edited by C. S. Schnohr and M. C. Ridgway (Springer, in press). 10.1007/978-3-662-44362-0-2
28. C. S. Schnohr, P. Kluth, L. L. Araujo, D. J. Sprouster, A. P. Byrne, G. J. Foran, and M. C. Ridgway, Phys. Rev. B 79, 195203 (2009). 10.1103/PhysRevB.79.195203
29. A. Balzarotti, N. Motta, A. Kisiel, M. Zimnal-Starnawska, M. T. Czyzyk, and M. Podgórny, Phys. Rev. B 31, 7526 (1985). 10.1103/PhysRevB.31.7526
30. C. S. Schnohr, J. Phys.: Condens. Matter 24, 325802 (2012). 10.1088/0953-8984/24/32/325802
31. S. Yamazoe, H. Kou, and T. Wada, J. Mater. Res. 26, 1504 (2011). 10.1557/jmr.2011.63