Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 3, 2012, Pages

  Hoffling B ^a   Schleife, A ^a   Rodl C ^a   Bechstedt, F ^a  

^a FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84856419073     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.035305     Document Type: Article

References (97)

1. D. S. Ginley and C. G. E. Bright, MRS Bull. MRSBEA 0883-7694 10.1557/mrs2000.256 25, 15 (2000).
2. Z. M. Jarzebski, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.2210710102 71, 13 (1982).
3. Y. Li, G. S. Tompa, S. Liang, C. Gorla, Y. Lu, and J. Doyle, Transparent and Conductive Ga-doped ZnO Films Grown by Low Pressure Metal Organic Chemical Vapor Deposition (AVS, Philadelphia, 1997), No. 3, pp. 1063-1068.
4. P. P. Edwards, A. Porch, M. O. Jones, D. V. Morgan, and R. M. Perks, Dalton Trans. 10.1039/b408864f 2995 (2004).
5. G. Thomas, Nature (London) NATUAS 0028-0836 10.1038/39999 389, 907 (1997). (Pubitemid 27485661)
6. K. Nomura, H. Ohta, K. Ueda, T. Kamiya, M. Hirano, and H. Hosono, Science SCIEAS 0036-8075 10.1126/science.1083212 300, 1269 (2003). (Pubitemid 36621429)
7. R. W. Miles, G. Zoppi, and I. Forbes, Mater. Today SCIEAS 1369-7021 10.1016/S1369-7021(07)70275-4 10, 20 (2007). (Pubitemid 47552904)
8. X. Zhang, Q. Zhang, and F. Lu, Semicond. Sci. Technol. SSTEET 0268-1242 10.1088/0268-1242/22/8/013 22, 900 (2007). (Pubitemid 47160528)
9. Z.-X. Fu, B.-X. Lin, and G.-H. Liao, Chin. Phys. Lett. CPLEEU 0256-307X 10.1088/0256-307X/16/10/019 16, 753 (1999).
10. S. M. Sze, Physics of Semiconductor Devices, 2nd ed. (Wiley, New York, 1981).
11. K. B. Sundaram and A. Khan, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.580502 15, 428 (1997). (Pubitemid 127044823)
12. I.-S. Jeong, J. H. Kim, and S. Im, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1616663 83, 2946 (2003).
13. E. H. Rhoderick, Metal-Semiconductor Contacts (Clarendon Press, Oxford, 1978).
14. F. Bechstedt and R. Enderlein, Semiconductor Surfaces and Interfaces (Akademie-Verlag, Berlin, 1988).
15. R. Anderson, Solid-State Electron. SSELA5 0038-1101 10.1016/0038-1101(62) 90115-6 5, 341 (1962).
16. W. Mönch, Semiconductor Surfaces and Interfaces (Springer, Berlin, 2001).
17. A. Klein, C. Körber, A. Wachau, F. Säuberlich, Y. Gassenbauer, R. Schafranek, S. Harvey, and T. Mason, Thin Solid Films THSFAP 0040-6090 10.1016/j.tsf.2009.05.057 518, 1197 (2009).
18. F. Fuchs and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.155107 77, 155107 (2008).
19. P. D. C. King, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.205211 79, 205211 (2009).
20. A. Schleife, J. B. Varley, F. Fuchs, C. Rödl, F. Bechstedt, P. Rinke, A. Janotti, and C. G. Van de Walle, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.035116 83, 035116 (2011).
21. A. Klein, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1312199 77, 2009 (2000).
22. W. Walukiewicz, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(01)00417-3 302-303, 123 (2001). (Pubitemid 32551292)
23. C. Kilic and A. Zunger, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1482783 81, 73 (2002). (Pubitemid 34783706)
24. S. Harvey, T. Mason, Y. Gassenbauer, R. Schafranek, and A. Klein, J. Phys. D: Appl. Phys. JPAPBE 0022-3727 10.1088/0022-3727/39/18/006 39, 3959 (2006). (Pubitemid 44335697)
25. W. Mönch, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3009283 93, 172118 (2008).
26. Y. Gassenbauer and A. Klein, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp056640b 110, 4793 (2006).
27. W. R. Frensley and H. Kroemer, J. Vac. Sci. Technol. JVSTAL 0022-5355 10.1116/1.568995 13, 810 (1976).
28. V. Heine, Phys. Rev. A PHRVAO 0031-899X 10.1103/PhysRev.138.A1689 138, 1689 (1965).
29. S. G. Louie and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.2461 13, 2461 (1976).
30. F. Flores and C. Tejedor, J. Phys. C Solid State JPSOAW 0022-3719 10.1088/0022-3719/12/4/018 12, 731 (1979).
31. W. Mönch, Electronic Properties of Semiconductor Interfaces (Springer, Berlin, 2004).
32. J. Tersoff, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.30.4874 30, 4874 (1984).
33. C. Tejedor and F. Flores, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/11/1/005 11, L19 (1977).
34. A. Schleife, F. Fuchs, C. Rödl, J. Furthmüller, and F. Bechstedt, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3059569 94, 012104 (2009).
35. P. D. C. King, T. D. Veal, D. J. Payne, A. Bourlange, R. G. Egdell, and C. F. McConville, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101. 116808 101, 116808 (2008).
36. P. D. C. King, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.081201 80, 081201 (2009).
37. C. Körber, P. Agoston, and A. Klein, Sensors and Actuators B SABCEB 0925-4005 10.1016/j.snb.2009.03.067 139, 665 (2009).
38. B. Höffling, A. Schleife, F. Fuchs, C. Rödl, and F. Bechstedt, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3464562 97, 032116 (2010).
39. W. R. L. Lambrecht and B. Segall, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.1764 61, 1764 (1988).
40. W. R. L. Lambrecht, B. Segall, and O. K. Andersen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.41.2813 41, 2813 (1990).
41. F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.115109 76, 115109 (2007).
42. A. Schleife, C. Rödl, F. Fuchs, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.035112 80, 035112 (2009).
43. A. R. H. Preston, B. J. Ruck, L. F. J. Piper, A. DeMasi, K. E. Smith, A. Schleife, F. Fuchs, F. Bechstedt, J. Chai, and S. M. Durbin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.155114 78, 155114 (2008).
44. P. Hohenberg and W. Kohn, Phys. Rev. B PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864 (1964).
45. W. Kohn and L. J. Sham, Phys. Rev. A PHRVAO 0031-899X 10.1103/PhysRev.140.A1133 140, 1133 (1965).
46. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
47. J. P. Perdew, in Electronic Structure of Solids '91 (Akademie-Verlag, Berlin, 1991), p. 11.
48. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
49. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
50. K. Seino, J.-M. Wagner, and F. Bechstedt, Appl. Surf. Sci. ASUSEE 0169-4332 10.1016/j.apsusc.2008.07.028 255, 787 (2008).
51. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
52. Springer Handbook of Condensed Matter and Materials Data, edited by W. Martienssen and H. Warlimont (Springer, Berlin, 2005), p. 660.
53. T. Demuth, Y. Jeanvoine, J. Hafner, and J. G. Angyan, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/19/306 11, 3833 (1999).
54. ICSD, Inorganics Crystal Structure Database (Fachinformationszentrum Karlsruhe, Germany, 2002).
55. J. Haines and J. M. Léger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55.11144 55, 11144 (1997).
56. L. E. Ramos, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.085102 69, 085102 (2004).
57. A. Schleife, F. Fuchs, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.245212 73, 245212 (2006). (Pubitemid 43938703)
58. F. Bechstedt, F. Fuchs, and G. Kresse, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200945074 246, 1877 (2009).
59. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003).
60. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204597 124, 219906 (2006). (Pubitemid 43877849)
61. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
62. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Lngyán, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2187006 124, 154709 (2006).
63. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Lngyán, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403866 125, 249901 (2006).
64. M. Shishkin and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.035101 74, 035101 (2006). (Pubitemid 44018062)
65. A. Schleife, J. Korean Phys. Soc. KPSJAS 0374-4884 10.3938/jkps.53.2811 53, 2811 (2008).
66. C. G. Van de Walle and R. M. Martin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.34.5621 34, 5621 (1986).
67. D. M. Bylander and L. Kleinman, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.36.3229 36, 3229 (1987).
68. K. Seino, J.-M. Wagner, and F. Bechstedt, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2750526 90, 253109 (2007). (Pubitemid 47141236)
69. J. Tersoff, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.32.6968 32, 6968 (1985).
70. M. Cardona and N. E. Christensen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.35.6182 35, 6182 (1987).
71. C. G. Van de Walle and J. Neugebauer, Nature (London) NATUAS 0028-0836 10.1038/nature01665 423, 626 (2003). (Pubitemid 36713219)
72. S.-H. Wei and A. Zunger, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.121249 72, 2011 (1998). (Pubitemid 128671321)
73. W. Aulbur, L. Jönsson, and J. Wilkins, in Solid State Physics: Advances in Research and Applications, edited by, H. Ehrenreich, and, F. Spaepen, (Academic Press, New York, 2000), Vol. 54, p. 1.
74. A. G. Milnes and D. L. Feucht, Heterojunctions and Metal-Semiconductor Junctions (Academic Press, New York, 1972).
75. R. Del Sole, L. Reining, and R. W. Godby, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.8024 49, 8024 (1994).
76. 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). (Pubitemid 351654649)
77. Z. A. Weinberg, G. W. Rubloff, and E. Bassous, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.19.3107 19, 3107 (1979).
78. A. Alkauskas, P. Broqvist, F. Devynck, and A. Pasquarello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.106802 101, 106802 (2008).
79. C. Sgiarovello, N. Binggeli, and A. Baldereschi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.64.195305 64, 195305 (2001).
80. K. Reimann and M. Steube, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(97)10151-X 105, 649 (1998).
81. B. Falabretti and J. Robertson, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2822274 102, 123703 (2007).
82. W. Mönch, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.3592978 109, 113724 (2011).
83. W. Mönch, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1897436 86, 162101 (2005). (Pubitemid 40861328)
84. T. D. Veal, P. D. C. King, S. A. Hatfield, L. R. Bailey, C. F. McConville, B. Martel, J. C. Moreno, E. Frayssinet, F. Semond, and J. Zúñiga-Pérez, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3032911 93, 202108 (2008).
85. M. W. Allen, C. H. Swartz, T. H. Myers, T. D. Veal, C. F. McConville, and S. M. Durbin, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.075211 81, 075211 (2010).
86. A. Walsh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100. 167402 100, 167402 (2008). (Pubitemid 351590576)
87. K. Jacobi, G. Zwicker, and A. Gutmann, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(84)90199-7 141, 109 (1984).
88. M. A. Butler and D. S. Ginley, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.2131419 125, 228 (1978).
89. W. Göpel, L. J. Brillson, and C. F. Brucker, J. Vac. Sci. Technol. JVSTAL 0022-5355 10.1116/1.570612 17, 894 (1980).
90. D. Vogel, Ph.D. thesis, Universität Münster, 1998.
91. C. Kittel, Introduction to Solid State Physics, 8th ed. (Wiley, New York, 2005).
92. M. Schmidt, H. Angermann, E. Conrad, L. Korte, A. Laades, K. von Maydell, D. Schaffarzik, A. Schöpke, C. Schubert, and R. Stangl, Grundlagen und Technologie von Solarzellen auf der Basis von a -Si/ c -Si-Heterostrukturen (Mensch & Buch Verlag, Berlin, 2007).
93. F. Rüggeberg and A. Klein, Appl. Phys. A APAMFC 0947-8396 10.1007/s00339-005-3329-7 82, 281 (2006). (Pubitemid 41744326)
94. A. D. Katnani and G. Margaritondo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.28.1944 28, 1944 (1983).
95. G. Margaritondo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.31.2526 31, 2526 (1985).
96. M. Ruckh, D. Schmid, and H. W. Schock, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.358417 76, 5945 (1994).
97. J. Fritsche, D. Kraft, A. Thißen, T. Mayer, A. Klein, and W. Jaegermann, Thin Solid Films THSFAP 0040-6090 10.1016/S0040-6090(01)01528-0 403-404, 252 (2002). (Pubitemid 34100354)