Envelope molecular-orbital theory of extended systems. I. Electronic states of organic quasilinear nanoheterostructures

Journal of Chemical Physics

Volumn 134, Issue 10, 2011, Pages

  Arce, J C ^a   Perdomo Ortiz, A ^a,c   Zambrano, M L ^b   Mujica Martnez, C ^a,d  

^a UNIVERSIDAD DEL VALLE   (Colombia)

^b UNIVERSIDAD SANTIAGO DE CALI   (Colombia)

^c HARVARD UNIVERSITY   (United States)

^d UNIVERSITY OF HAMBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EFFECTIVE POTENTIALS; EIGEN FUNCTION; EIGENVALUE EQUATIONS; ELECTRONIC STRUCTURE CALCULATIONS; ENERGY LEVEL; ENVELOPE FUNCTIONS; EXTENDED SYSTEMS; HETEROSTRUCTURES; LONG WAVELENGTH; MESOSCOPICS; MO THEORY; MOLECULAR DEVICE; MOLECULAR POTENTIAL; NANO-HETEROSTRUCTURES; NANOMETRICS; ORBITAL THEORY; PIECE-WISE; POLYDIACETYLENES; QUANTITATIVE PREDICTION; QUANTUM STATE; QUASI-LINEAR; SHORT-WAVELENGTH; SINGLE-PARTICLE; VIRTUAL STATE;

ACETYLENE; CRYSTALS; EIGENVALUES AND EIGENFUNCTIONS; OLIGOMERS;

ELECTRONIC STATES;

NANOMATERIAL; ORGANIC COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY;

COMPUTER SIMULATION; ELECTRONS; MOLECULAR STRUCTURE; NANOSTRUCTURES; ORGANIC CHEMICALS; QUANTUM THEORY;

EID: 79952675432     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3559148     Document Type: Article

References (91)

1. J. J. Ladik, Quantum Theory of Polymers as Solids (Plenum, New York, 1988);
2. J. M. André, J. Delhalle, and J. M. Brédas, Quantum Chemistry Aided Design of Organic Polymers. An Introduction to the Quantum Chemistry of Polymers and Its Applications (World Scientific, Singapur, 1991).
3. E. Shapir, H. Cohen, A. Calzolari, C. Cavazzoni, D. A. Ryndyk, G. Cuniberti, A. Kotlyar, R. di Felice, and D. Porath, Nature Mater. 7, 68 (2008). 10.1038/nmat2060
4. F. Dubin, R. Melet, T. Barisien, R. Grousson, L. Legrand, M. Schott, and V. Voliotis, Nat. Phys. 2, 32 (2006). 10.1038/nphys196 (Pubitemid 43731398)
5. J. M. Lupton, I. D. W. Samuel, P. L. Burn, and S. Mukamel, J. Chem. Phys. 116, 455 (2002). 10.1063/1.1431542 (Pubitemid 34064581)
6. R. Hoffmann, Solids and Surfaces: A Chemists View of Bonding in Extended Structures (VCH Publishers Inc., New York, 1988).
7. C. N. R. Rao, A. Sood, K. Subrahmanyam, and A. Govindaraj, Angew. Chem. Int. Ed. 48, 7752 (2009). 10.1002/anie.200901678
8. W. Andreoni, Ann. Rev. Phys. Chem. 49, 405 (1998). 10.1146/annurev. physchem.49.1.405
9. T. W. Odom, J. Huang, P. Kim, and C. M. Lieber, J. Phys. Chem. B 104, 2794 (2000). 10.1021/jp993592k
10. C. R. A. Catlow, S. T. Bromley, S. Hamad, M. Mora-Fonz, A. A. Sokola, and S. M. Woodley, Phys. Chem. Chem. Phys. 12, 786 (2010). 10.1039/b916069h
11. P. Yu and M. Cardona, Fundamentals of Semiconductors. Physics and Materials Properties, 2nd ed. (Springer-Verlag, Berlin, 1999).
12. C. Moorlag, B. C. Sih, T. L. Stott, and M. O. Wolf, J. Mater. Chem. 15, 2433 (2005). 10.1039/b502221e (Pubitemid 41013030)
13. J. H. Davies, The Physics of Low-dimensional Semiconductors: An Introduction (Cambridge University Press, Cambridge, 1998).
14. A. Di Carlo, Semicond. Sci. Technol. 18, R1 (2003). 10.1088/0268-1242/18/ 1/201
15. J. J. Ladik, Phys. Rep. 313, 171 (1999); 10.1016/S0370-1573(98)00087-8
16. S. Hirata, Phys. Chem. Chem. Phys. 11, 8397 (2009). 10.1039/b905812p
17. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999). 10.1103/RevModPhys.71.1085
18. M. Yu, S. Wu, and C. Jayanthi, Physica E 42, 1 (2009). 10.1016/j.physe.2009.08.024
19. L. Hung and E. A. Carter, Chem. Phys. Lett. 475, 163 (2009). 10.1016/j.cplett.2009.04.059
20. U. Schollwck, Rev. Mod. Phys. 77, 259 (2005). 10.1103/RevModPhys.77.259 (Pubitemid 41490660)
21. A. Imamura, Y. Aoki, and K. Maekawa, J. Chem. Phys. 95, 5419 (1991); 10.1063/1.461658
22. F. L. Gu, Y. Aoki, J. Korchowiec, A. Imamura, and B. Kirtman, J. Chem. Phys. 121, 10385 (2004); 10.1063/1.1812736 (Pubitemid 40001582)
23. A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki, J. Chem. Phys. 130, 194106 (2009). 10.1063/1.3131262
24. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. 313, 701 (1999); 10.1016/S0009-2614(99)00874-X
25. D. Fedorov and K. Kitaura, J. Phys. Chem. A 111, 6904 (2007). 10.1021/jp0716740 (Pubitemid 47321628)
26. P. Huang and E. A. Carter, Annu. Rev. Phys. Chem. 59, 261 (2008). 10.1146/annurev.physchem.59.032607.093528 (Pubitemid 351703387)
27. H. Kuhn, J. Chem. Phys. 17, 1198 (1949); 10.1063/1.1747143
28. J. R. Platt, J. Chem. Phys. 22, 1448 (1954). 10.1063/1.1740414
29. J. R. Platt, J. Chem. Phys. 17, 484 (1949). 10.1063/1.1747293
30. K. Ruedenberg and C. W. Scherr, J. Chem. Phys. 21, 1565 (1953). 10.1063/1.1699299
31. J. A. Sheehy, T. J. Gil, C. L. Winstead, R. E. Farren, and P. W. Langhoff, J. Chem. Phys. 91, 1796 (1989). 10.1063/1.457085
32. N. Mizorogi, M. Kiuchi, K. Tanaka, R. Sekine, and J. Aihara, Chem. Phys. Lett. 378, 598 (2003). 10.1016/j.cplett.2003.07.001
33. G. H. Wannier, Phys. Rev. 52, 191 (1937); 10.1103/PhysRev.52.191
34. J. C. Slater, Phys. Rev. 76, 1592 (1949); 10.1103/PhysRev.76.1592
35. E. N. Adams II, Phys. Rev. 85, 41 (1952); 10.1103/PhysRev.85.41
36. J. Chem. Phys. 21, 2013 (1953); 10.1063/1.1698734
37. G. H. Wannier, Elements of Solid State Theory (Cambridge University Press, Cambridge, 1970).
38. J. M. Luttinger and W. Kohn, Phys. Rev. 97, 869 (1955); 10.1103/PhysRev.97.869
39. W. Kohn, Solid State Physics (Academic, New York, 1957), Vol. 5.
40. R. Dingle, W. Wiegmann, and C. H. Henry, Phys. Rev. Lett. 33, 827 (1974). 10.1103/PhysRevLett.33.827
41. L. Jacak, P. Hawrylak, and A. Wjs, Quantum Dots (Springer-Verlag, Berlin, 1998);
42. A. D. Yoffe, Adv. Phys. 50, 1 (2001). 10.1080/00018730010006608
43. M. G. Burt, J. Phys. Condens. Matter 4, 6651 (1992); 10.1088/0953-8984/4/ 32/003
44. Phys. Rev. B 50, 7518 (1994). 10.1103/PhysRevB.50.7518
45. B. A. Foreman, Phys. Rev. B 52, 12241 (1995). 10.1103/PhysRevB.52.12241
46. I. N. Levine, Quantum Chemistry, 6th ed. (Prentice -Hall, Upper Saddle River, NJ, 2009).
47. M. Schwartz, G. N. Srinivas, A. T. Yeates, R. J. Berry, and D. S. Dudis, Synth. Met. 143, 229 (2004). 10.1016/j.synthmet.2003.12.006
48. J. Ladik, Prog. Surf. Sci. 26, 135 (1987); 10.1016/0079-6816(87)90054-2 (Pubitemid 18649062)
49. M. A. Abdel-Raouf and J. Ladik, Phys. Rev. B 40, 11931 (1989). 10.1103/PhysRevB.40.11931
50. G. B. Arfken and H. J. Weber, Mathematical Methods for Physicists. A Comprehensive Guide, 6th ed. (Academic, London, 2005).
51. D. J. BenDaniel and C. B. Duke, Phys. Rev. 152, 683 (1966); 10.1103/PhysRev.152.683
52. I. Galbraith and G. Duggan, Phys. Rev. B 38, 10057 (1988). 10.1103/PhysRevB.38.10057
53. J. C. Arce (unpublished).
54. Sometimes these are referred to as quantum wells, but to conform to the current terminology in the semiconductor literature, it is more appropriate to call them quantum dots, since the carriers are confined in the three directions.
55. J. L. Brédas and R. R. Chance, eds., Conjugated Polymeric Materials: Opportunities in Electronics, Optoelectronics, and Molecular Electronics (Kluwer, Dordrecht, 1990).
56. R. Ruckh, E. Sigmund, C. Kollmar, and H. Sixl, J. Chem. Phys. 85, 2797 (1986). 10.1063/1.451037
57. A. K. Bakhshi and J. Ladik, Int. J. Quantum Chem. 42, 997 (1992); 10.1002/qua.560420433
58. A. K. Bakhshi and P. Bhargava, J. Chem. Phys. 119, 13159 (2003). 10.1063/1.1626628
59. F. Meyers, A. J. Heeger, and J. L. Brédas, J. Chem. Phys. 97, 2750 (1992); 10.1063/1.463065
60. M. Lgdlund, W. R. Salaneck, F. Meyers, J. L. Brédas, G. A. Arbuckle, R. H. Friend, A. B. Holmes, and G. Froyer, Macromolecules 26, 3815 (1993); 10.1021/ma00067a015
61. D. A. dos Santos, C. Quattrocchi, R. H. Friend, and J. L. Brédas, J. Chem. Phys. 100, 3301 (1994). 10.1063/1.466421
62. D. Liu, L. Mei, S. Xie, and S. Han, J. Phys. Condens. Matter 12, 4333 (2000). 10.1088/0953-8984/12/19/304
63. N. Mingo, L. Yang, J. Han, and M. Anantram, Phys. Status Solidi B 226, 79 (2001); 10.1002/1521-3951(200107)226:179::AID-PSSB793.0.CO;2-5
64. V. Meunier, C. Roland, J. Bernholc, and M. B. Nardelli, Appl. Phys. Lett. 81, 46 (2002); 10.1063/1.1491013 (Pubitemid 34783697)
65. P. Hylgaard, Mater. Sci. Eng., C 23, 243 (2003). 10.1016/S0928-4931(02) 00275-8
66. K. Cheng, C. Liu, and W. Chen, J. Polym. Sci., Part A: Polym. Chem. 45, 5872 (2007). 10.1002/pola.22339 (Pubitemid 350241722)
67. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985). 10.1021/ja00299a024
68. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, REVISION C.02, Gaussian, Inc., Wallingford, CT, 2004.
69. A. Perdomo-Ortiz, Electronic Structure of Block Copolymers of Polyacetylene, Polydiacetylene, and Poly-para-phenylene, Chemistry thesis, (Universidad del Valle, 2005).
70. R. Hoffmann, J. Chem. Phys. 39, 1397 (1963). 10.1063/1.1734456
71. S. Yang, P. Olishevski and M. Kertesz, Synth. Met. 141, 1171 (2004). 10.1016/j.synthmet.2003.08.019
72. M. Brndle, R. Rytz, S. Glaus, M. Meyer, and G. Calzaferri, BICON-CEDIT (Tight Binding Program Package, Including Oscillator Strength Calculations); available at http://iacrs1.unibe.ch/program/biconcedit.html (accessed January 2006).
73. T. A. Skotheim, R. L. Elsenbaumer, and J. Reynolds, Handbook of Conducting Polymers, 2nd ed. (Marcel Dekker, New York, 1998).
74. J. M. Soler, E. Artacho, J. D. Gale, A. Garca, J. Junquera, P. Ordejn, and D. Snchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302 (Pubitemid 34288362)
75. A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki, J. Chem. Phys. 128, 074109 (2008). 10.1063/1.2840354 (Pubitemid 351304945)
76. C. A. Mujica-Martnez, Effective-mass Molecular-orbital Theory Applied to Quasione-dimensional Polyacenes and Their Heterostructures, Chemistry thesis, (Universidad del Valle, 2006).
77. P. Harrison, Quantum Wells, Wires, and Dots. Theoretical and Computational Physics of Semiconductor Nanostructures, 2nd ed. (Wiley, London, 2005).
78. D. F. Montao, J. C. Arce, and N. Porras-Montenegro, J. Phys.: Condens. Matter 12, 9917 (2000); 10.1088/0953-8984/12/48/308 (Pubitemid 32085456)
79. M. L. Zambrano and J. C. Arce, Phys. Rev. B 66, 155340 (2002). 10.1103/PhysRevB.66.155340
80. HyperChem(TM) Professional 7.01, Hypercube, Inc., 1115 NW 4th Street, Gainesville, Florida 32601, USA.
81. B. Champagne and Y. hrn, Chem. Phys. Lett. 217, 551 (1994); 10.1016/0009-2614(93)E1438-M
82. B. Kirtman, B. Champagne, F. L. Gu, and D. M. Bishop, Int. J. Quantum Chem. 90, 709 (2002). 10.1002/qua.951
83. E. Serna, Electronic Spectroscopy of Extended Conjugated Molecules Employing the Envelope Molecular-Orbital Method, Chemistry thesis, (Universidad Santiago de Cali, 2010).
84. J. F. Rivera, J. C. Arce, J. Velasco-Medina, and J. J. Duque, IEEE Sensors J. (submitted).
85. B. Trauzettel, D. V. Bulaev, D. Loss, and G. Burkard, Nat. Phys. 3, 192 (2007). 10.1038/nphys544
86. L. A. Ponomarenko, F. Schedin, M. I. Katsnelson, R. Yang, E. W. Hill, K. S. Novoselov, and A. K. Geim, Science 320, 356 (2008). 10.1126/science.1154663 (Pubitemid 351555654)
87. C. Wu, S. V. Malinin, S. Tretiak, and V. Y. Chernyak, Nat. Phys. 2, 631 (2006). 10.1038/nphys389 (Pubitemid 44328350)
88. J. C. Ellenbogen and J. C. Love, Proc. IEEE 88, 386 (2000). 10.1109/5.838115
89. C. A. Mujica-Martnez, J. C. Arce, J. H. Reina, and M. Thorwart, J. Phys. Conf. Ser. 167, 012061 (2009). 10.1088/1742-6596/167/1/012061
90. C. A. Mujica-Martnez and J. C. Arce, Int. J. Quantum Chem. 110, 2532 (2010). 10.1002/qua.22715
91. H. Gil-Bernal, M. L. Zambrano, and J. C. Arce, Int. J. Quantum Chem. 110, 2522 (2010) 10.1002/qua.22714.