Band engineering at interfaces: Theory and numerical experiments

Journal of Physics D: Applied Physics

Volumn 31, Issue 11, 1998, Pages 1273-1299

  Peressi, M ^a   Binggeli, N ^b   Baldereschi, A ^a,b  

^a UNIVERSITY OF TRIESTE   (Italy)

^b EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; ELECTRIC CONTACTS; INTERFACES (MATERIALS); MATHEMATICAL MODELS; NUMERICAL ANALYSIS;

BAND ENGINEERING; BAND OFFSETS; LINEAR RESPONSE THEORY; SCHOTTKY BARRIERS;

SEMICONDUCTOR METAL BOUNDARIES;

EID: 0032493155     PISSN: 00223727     EISSN: None     Source Type: Journal    
DOI: 10.1088/0022-3727/31/11/002     Document Type: Review

References (119)

1. Capasso F and Margaritondo G (eds) 1987 Heterojunction Band Discontinuities: Physics and Device Application (Amsterdam: North-Holland)
2. Margaritondo G (ed) 1988 Electronic Structure of Semiconductor Heterojunctions (Dordrecht: Kluwer)
3. Yu E T, McCaldin J O and McGill T C 1992 Solid State Physics vol 46, ed H Ehrenreich and D Turnbull (Boston, MA: Academic) p 1
4. Franciosi A and Van de Walle C G 1996 Surf. Sci. Rep. 25 1
5. Rhoderick E H and Williams R H 1988 Metal-semiconductor Contacts ed P Hammond and RL Grimsdale (Oxford: Clarendon)
6. Mönch W (ed) 1990 Electronic Structure of Metal-Semiconductor Contacts (Dordrecht: Kluwer)
7. Brillson L J 1992 Handbook on Semiconductors vol 1, ed P T Landsberg (Amsterdam: North-Holland) p 281
8. Brillson L J (ed) 1993 Contacts to Semiconductors (Park Ridge: Noyes)
9. Tersoff J 1984 Phys. Rev. B 30 4874 Tersoff J 1985 J. Vac. Sci. Technol. B 3 1157 Tersoff J 1986 Surf. Sci. 168 275 Tersoff J 1986 Phys. Rev. Lett. 56 675
10. Tersoff J 1984 Phys. Rev. B 30 4874 Tersoff J 1985 J. Vac. Sci. Technol. B 3 1157 Tersoff J 1986 Surf. Sci. 168 275 Tersoff J 1986 Phys. Rev. Lett. 56 675
11. Tersoff J 1984 Phys. Rev. B 30 4874 Tersoff J 1985 J. Vac. Sci. Technol. B 3 1157 Tersoff J 1986 Surf. Sci. 168 275 Tersoff J 1986 Phys. Rev. Lett. 56 675
12. Tersoff J 1984 Phys. Rev. B 30 4874 Tersoff J 1985 J. Vac. Sci. Technol. B 3 1157 Tersoff J 1986 Surf. Sci. 168 275 Tersoff J 1986 Phys. Rev. Lett. 56 675
13. Flores F and Tejedor C 1987 J. Phys. C: Solid State Phys. 20 145
14. Guinea F, Sánchez-Dehesa J and Flores F 1983 J. Phys. C: Solid State Phys. 16 6499
15. Tejedor C and Flores F 1978 J. Phys. C: Solid State Phys. 11 L19
16. Baroni S, Resta R, Baldereschi A and Peressi M 1989 Proc. NATO Advanced Research Workshop on Spectroscopy of Semiconductor Microstructures ed G Fasol et al (New York: Plenum) p 251
17. Baldereschi A, Peressi M, Baroni S and Resta R 1993 Proc. Int. School of Physics 'Enrico Fermi' (Course CXVII, Varenna, 1991): Semiconductor Superlattices and Interfaces ed L Miglio and A Stella (New York: Academic) p 59
18. Baroni S, Peressi M, Resta R and Baldereschi A 1993 Proc. 21th Int. Conf. on the Physics of Semiconductors ed Ping Jiang and Hou-Zhi Zheng (Singapore: World Scientific) p 689 .
19. Hoenberg P and Kohn W 1964 Phys. Rev. 136B 864
20. Kohn W and Sham L J 1965 Phys. Rev. 140A 1133
21. Lundqvist S and March N H (eds) 1983 Theory of Inhomogeneus Electron Gas (New York: Plenum)
22. See for instance Martin R M 1985 Electronic Structure, Dynamics and Quantum Structural Properties of Condensed Matter ed J T Devreese and P Van Camp (New York: Plenum) p 175
23. Jones R O and Gunnarson O 1989 Rev. Mod. Phys. 61 689
24. Cohen M L 1985 Int. School of Physics 'Enrico Fermi' (Course LXXXIX, Varenna, 1983): Highlights of Condensed-Matter Theory ed F Bassani et al (Amsterdam: North-Holland) p 16
25. Ceperley D M and Alder BJ 1980 Phys. Rev. Lett. 45 566 Perdew J and Zunger A 1981 Phys. Rev. B 23 5048
26. Ceperley D M and Alder BJ 1980 Phys. Rev. Lett. 45 566 Perdew J and Zunger A 1981 Phys. Rev. B 23 5048
27. Pickett WE 1989 Computer Phys. Rep. 9 115 and references therein
28. Nielsen O H and Martin R M 1983 Phys. Rev. Lett. 50 697 Nielsen O H and Martin R M 1985 Phys. Rev. B 32 3780 Nielsen O H and Martin R M 1985 Phys. Rev. B 32 3792
29. Nielsen O H and Martin R M 1983 Phys. Rev. Lett. 50 697 Nielsen O H and Martin R M 1985 Phys. Rev. B 32 3780 Nielsen O H and Martin R M 1985 Phys. Rev. B 32 3792
30. Nielsen O H and Martin R M 1983 Phys. Rev. Lett. 50 697 Nielsen O H and Martin R M 1985 Phys. Rev. B 32 3780 Nielsen O H and Martin R M 1985 Phys. Rev. B 32 3792
31. Baldereschi A 1973 Phys. Rev. B 12 5212 Chadi D J and Cohen M L 1973 Phys. Rev. B 8 4547 Monkhorst H J and Pack J P 1976 Phys. Rev. B 13 5188 Froyen S 1989 Phys. Rev. B 39 3168
32. Baldereschi A 1973 Phys. Rev. B 12 5212 Chadi D J and Cohen M L 1973 Phys. Rev. B 8 4547 Monkhorst H J and Pack J P 1976 Phys. Rev. B 13 5188 Froyen S 1989 Phys. Rev. B 39 3168
33. Baldereschi A 1973 Phys. Rev. B 12 5212 Chadi D J and Cohen M L 1973 Phys. Rev. B 8 4547 Monkhorst H J and Pack J P 1976 Phys. Rev. B 13 5188 Froyen S 1989 Phys. Rev. B 39 3168
34. Baldereschi A 1973 Phys. Rev. B 12 5212 Chadi D J and Cohen M L 1973 Phys. Rev. B 8 4547 Monkhorst H J and Pack J P 1976 Phys. Rev. B 13 5188 Froyen S 1989 Phys. Rev. B 39 3168
35. Fu C L and Ho K M 1983 Phys. Rev. B 28 5480
36. Hybertsen M S and Louie S G 1986 Phys. Rev. B 34 5390 Hybertsen M S and Louie S G 1987 Phys. Rev. B 34 5602 Hybertsen M S and Louie S G 1987 Phys. Rev. B 35 5585
37. Hybertsen M S and Louie S G 1986 Phys. Rev. B 34 5390 Hybertsen M S and Louie S G 1987 Phys. Rev. B 34 5602 Hybertsen M S and Louie S G 1987 Phys. Rev. B 35 5585
38. Hybertsen M S and Louie S G 1986 Phys. Rev. B 34 5390 Hybertsen M S and Louie S G 1987 Phys. Rev. B 34 5602 Hybertsen M S and Louie S G 1987 Phys. Rev. B 35 5585
39. Zhang S B, Tománek D, Louie S G, Cohen M L and Hybertsen M S 1988 Solid State Commun. 66 585
40. Zhu X and Louie SG 1991 Phys. Rev. B 43 14 142
41. Peressi M and Baroni S 1994 Phys. Rev. B 49 7490
42. Peressi M, Baroni S, Baldereschi A and Resta R 1990 Phys. Rev. B 41 12 106
43. Baldereschi A, Baroni S and Resta R 1988 Phys. Rev. Lett. 61 734
44. Jackson J D 1975 Classical Electrodynamics (New York: Wiley)
45. The use of a filter function of a generic shape does not eliminate completely, in general, the oscillations of the original function
46. Kleinman L 1981 Phys. Rev. B 24 7412
47. p), which is the quantity that is physically meaningful, turns out to be almost pseudopotential independent. Conversely, for a given choice of the definition of the potential line-up and the band term, different pseudopotentials can give remarkably different results for the two terms separately [12]
48. Baldereschi A, Resta R, Peressi M, Baroni S and Mäder K 1993 Proc. NATO Advanced Research Workshop on 'The Physical Properties of Semiconductor Interfaces at the Sub-Nanometer Scale' ed H W M Salemink and M D Pashley (Dordrecht: Kluwer) p 89
49. Landolt-Börnstein 1982 Numerical Data and Functional Relationships in Science and Technology Group III, 17 a-b (New York: Springer)
50. Peressi M, Montanari B, Baroni S and Molinari E 1996 Proc. 23rd Int. Conf. on the Physics of Semiconductors ed M Scheffler and R Zimmermann (Singapore: World Scientific) p 943
51. Montanari B, Peressi M, Baroni S and Molinari E 1996 Appl. Phys. Lett. 69 3218
52. Hybertsen M S 1990 Phys. Rev. Lett. 64 555
53. Resta R, Baroni S and Baldereschi A 1989 Superlattices Microstruct. 6 31
54. Baroni S, Resta R and Baldereschi A 1988 Proc. 19th Int. Conf. on the Physics of Semiconductors ed W Zawadzki (Wroclaw: Institute of Physics, Polish Academy of Sciences) p 525
55. Martin RM 1980 J. Vac. Sci. Technol. 17 978
56. Kunc K and Martin RM 1981 Phys. Rev. B 24 3445
57. Harrison WA 1979 J. Vac. Sci. Technol. 16 1492
58. Bylander D M and Kleinman L 1990 Phys. Rev. B 41 3509
59. Kunc K and Martin R M 1987 Phys. Rev. B 35 8154
60. Bratina G, Vanzetti L, Sorba L, Biasiol G, Franciosi A, Peressi M and Baroni S 1994 Phys. Rev. B 50 11 723
61. The estimate is obtained using the experimental dielectric constants 10.9, 8.2, 15.4, 11.4 and 9.7 for GaAs, AlAs, Ge, Si and ZnSe respectively. In order to compare SCF and LRT results, the corresponding theoretical dielectric constants calculated with the same kinetic energy cut-off and an equivalent number of special points of the supercell SCF calculations must be used instead.
62. Biasiol G, Sorba L, Bratina G, Nicolini R, Franciosi A, Peressi M, Baroni S, Resta R and Baldereschi A 1992 Phys. Rev. Lett. 69 1283
63. Lazzouni M, Peressi M and Baldereschi A 1996 Appl. Phys. Lett. 68 75
64. Peressi M, Favot F and Baldereschi A 1997 Advances in Computational Materials Science ed V Fiorentini and F Meloni (Bologna: Società Italiana di Fisica) p 13
65. Nicolini R, Vanzetti L, Mula G, Bratina G, Sorba L, Franciosi A, Peressi M, Baroni S, Resta R and Baldereschi A 1994 Phys. Rev. Lett. 72 294
66. Van de Walle C G 1989 Phys. Rev. B 39 1871 Van de Walle C G and Martin R M 1989 Phys. Rev. Lett. 62 2028
67. Van de Walle C G 1989 Phys. Rev. B 39 1871 Van de Walle C G and Martin R M 1989 Phys. Rev. Lett. 62 2028
68. Resta R, Colombo L and Baroni S 1990 Phys. Rev. B 41 12 358
69. Peressi M, Colombo L, Baldereschi A, Resta R and Baroni S 1993 Phys. Rev. B 48 12 047
70. Colombo L, Resta R and Baroni S 1991 Phys. Rev. B 44 5572
71. Tit N, Peressi M and Baroni S 1993 Phys. Rev. B 48 17 607
72. Di Ventra M, Peressi M and Baldereschi A 1996 Phys. Rev. B 54 5691 Di Ventra M, Peressi M and Baldereschi A 1996 J. Vac. Sci. Technol. B 17 2936
73. Di Ventra M, Peressi M and Baldereschi A 1996 Phys. Rev. B 54 5691 Di Ventra M, Peressi M and Baldereschi A 1996 J. Vac. Sci. Technol. B 17 2936
74. Di Ventra M, Peressi M and Baldereschi A 1996 Proc. 23rd Int. Conf. on the Physics of Semiconductors ed M Scheffler and R Zimmermann (Singapore: World Scientific) p 987
75. Heine V 1965 Phys. Rev. 138A 1689
76. Spicer W 1993 Semiconductors and Semimetals 38 449
77. Woodall J M and Freeouf J L 1982 J. Vac. Sci. Technol. 21 574
78. Zunger A 1981 Phys. Rev. B 24 4372
79. van Schilfgaarde M, Weber E R and Newman N 1993 Phys. Rev. Lett. 73 581
80. See, for example, Tung R T in [8]
81. See, for example, Palmstrom C J and Sands T D in [8]
82. Hamann D R 1988 Phys. Rev. Lett. 60 313
83. Das G P, Blöchl P, Anderson O K, Christensen N E and Gunnarsson O 1989 Phys. Rev. Lett. 63 1168
84. Fujitani H and Asano S 1994 Phys. Rev. B 50 8681
85. Zhang S B, Cohen M L and Louie SG 1986 Phys. Rev. B 34 768
86. Needs R J, Charlesworth J P A and Godby RW 1994 Europhys. Lett. 25 31
87. Dandrea R G and Duke CB 1993 J. Vac. Sci. Technol. A 11 848
88. Dandrea R G and Duke C B 1993 J. Vac. Sci. Technol. B 11 1553
89. Bardi J, Binggeli N and Baldereschi A 1996 Phys. Rev. B 54 R11102 Bardi J, Binggeli N and Baldereschi A 1998 to be published
90. Bardi J, Binggeli N and Baldereschi A 1996 Phys. Rev. B 54 R11102 Bardi J, Binggeli N and Baldereschi A 1998 to be published
91. Revva P, Langer J M, Missous M and Peaker A R 1993 J. Appl. Phys. 74 416
92. Lee J K, Cho Y H, Choe B D, Kim K S, Jeon H I, Lim H and Razeghi M 1997 Appl. Phys. Lett. 71 912
93. Allen R E and Dow J 1981 J. Vac. Sci. Technol. 19 383 Daw M S and Smith DL 1981 Solid State Commun. 37 205
94. Allen R E and Dow J 1981 J. Vac. Sci. Technol. 19 383 Daw M S and Smith DL 1981 Solid State Commun. 37 205
95. Shan W, Li M F, Yu P Y, Hansen W L and Walukiewicz W 1988 Appl. Phys. Lett. 53 974
96. Dobaczewski L, Langer J M and Missous M 1993 Acta Phys. Pol. A 84 741
97. Dobaczewski L, Langer J M and Missous M 1995 Proc. 22nd Int. Conf. on the Physics of Semiconductors ed D J Lockwood (Singapore: World Scientific) p 588
98. Missous M, Truscott W S and Singer K E 1990 J. Appl. Phys. 68 2239
99. Berthod C, Bardi J, Binggeli N and Baldereschi A 1996 J. Vac. Sci. Technol. B 14 3000
100. Zhang S B, Cohen M L and Louie S G 1985 Phys. Rev. B 32 3955
101. Chambers SA 1989 Phys. Rev. B 39 12 664
102. Valente R, Peressi M and Baldereschi A unpublished
103. Hybertsen MS 1991 Appl. Phys. Lett. 58 1759
104. Capasso F, Cho A Y, Mohammed K and Foy P W 1985 Appl. Phys. Lett. 46 664 Capasso F, Mohammed K and Cho AY 1985 J. Vac. Sci. Technol. B 3 1245
105. Capasso F, Cho A Y, Mohammed K and Foy P W 1985 Appl. Phys. Lett. 46 664 Capasso F, Mohammed K and Cho AY 1985 J. Vac. Sci. Technol. B 3 1245
106. Peressi M, Baroni S, Resta R and Baldereschi A 1991 Phys. Rev. B 43 7347
107. Marsi M, La Rosa S, Hwu Y, Gozzo F, Coluzza G, Baldereschi A, Margaritondo G, McKinley J T, Baroni S and Resta R 1992 J. Appl. Phys. 71 2048
108. Sorba L, Bratina G, Antonini A, Walker J F, Mikovic M, Ceccone G and Franciosi A 1991 Phys. Rev. B 43 2450
109. Bardi J, Berthod C, Binggeli N and Baldereschi A unpublished
110. Kurtin S, McGill T C and Mead C A 1969 Phys. Rev. Lett. 22 1433
111. Schluter M 1978 Phys. Rev. B 17 5044
112. Louie S G, Chelikowsky J R and Cohen M L 1977 Phys. Rev. B 15 2154
113. Cowley A M and Sze SM 1965 J. Appl. Phys. 36 3212
114. Ruini A, Resta R and Baroni S 1997 Phys. Rev. B 56 14 921
115. Sullivan J P, Tung R T, Eaglesham D J, Schrey F and Graham W R 1993 J. Vac. Sci. Technol. B 11 1564
116. Cantile M, Sorba L, Yildirim S, Faraci P, Biasiol G, Franciosi A, Miller T J and Nathan M I 1994 Appl. Phys. Lett. 64 988 (1994) Sorba L, Yildirim S, Lazzarino M, Franciosi A, Chiola D and Beltram F 1996 Appl. Phys. Lett. 69 1927
117. Cantile M, Sorba L, Yildirim S, Faraci P, Biasiol G, Franciosi A, Miller T J and Nathan M I 1994 Appl. Phys. Lett. 64 988 (1994) Sorba L, Yildirim S, Lazzarino M, Franciosi A, Chiola D and Beltram F 1996 Appl. Phys. Lett. 69 1927
118. Berthod C, Binggeli N and Baldereschi A 1996 Europhys. Lett. 36 67
119. For the semiconductor heterojunctions, a weighted average of the inverse dielectric constants was used to interpolate the susceptibility at fractional coverages 0 < θ < 2. The choice of the average, however, has little effect on the present results since the two dielectric constants are close to each other