Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods

Journal of Physics Condensed Matter

Volumn 22, Issue 2, 2010, Pages

  Zonias, Nicholas ^a   Lagoudakis, Pavlos ^a   Skylaris, Chris Kriton ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; BULK SILICON; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; FIRST-PRINCIPLES; PLANE WAVE; SURFACE PASSIVATION; THREE DIMENSIONS; TIGHT BINDING; TIGHT-BINDING APPROACHES;

ASPECT RATIO; BINDING ENERGY; ELECTRONIC PROPERTIES; NANORODS; PASSIVATION; PRESSURE DROP; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 72249113622     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/2/025303     Document Type: Article

References (51)

1. Skylaris C-K, Haynes P D, Mostofi A A and Payne M C 2005 Introducing ONETEP: linear-scaling density functional simulations on parallel computers J. Chem. Phys. 122 084119
2. Stupca M, Alsalhi M, Al Saud T, Almuhanna A and Nayfeh M H 2007 Enhancement of polycrystalline silicon solar cells using ultrathin films of silicon nanoparticle Appl. Phys. Lett. 91 063107
3. Cui Y, Wei Q, Park H and Lieber C M 2001 Nanowire nanosensors for highly sensitive and selective detection of biological and chemical species Science 293 1289-92
4. Cui Y and Lieber C M 2001 Functional nanoscale electronic devices assembled using silicon nanowire building blocks Science 291 851-3
5. Koo S-M, Li Q, Edelstein M D, Richter C A and Vogel E M 2005 Enhanced channel modulation in dual-gated silicon nanowire transistors Nano Lett. 5 2519-23
6. Huang M H, Mao S, Feick H, Yan H, Wu Y, Kind H, Weber E, Russo R and Yang P 2001 Room-temperature ultraviolet nanowire nanolasers Science 292 1897-9
7. Huang Y, Duan X, Cui Y, Lauhon L J, Kim K-H and Lieber C M 2001 Logic gates and computation from assembled nanowire building blocks Science 294 1313-7
8. Zhao X, Wei C M, Yang L and Chou M Y 2004 Quantum confinement and electronic properties of silicon nanowires Phys. Rev. Lett. 92 236805
9. Canham L T 1990 Silicon quantum wire array fabrication by electrochemical and chemical dissolution of wafers Appl. Phys. Lett. 57 1046-8
10. Erogbogbo F, Yong K-T, Roy I, Xu G, Prasad P N and Swihart M T 2008 Biocompatible luminescent silicon quantum dots for imaging of cancer cells ACS Nano 2 873-8
11. Xie Y H, Wilson W L, Ross F M, Mucha J A, Fitzgerald E A, Macaulay J M and Harris T D 1992 Luminescence and structural study of porous silicon films J. Appl. Phys. 71 2403-7
12. Hirata M, Nakamura K and Yokota K 2005 H-termination of nanocrystalline Si:O films by HF solution treatment e-J. Surf. Sci. Nanotechnol. 3 527-30
13. Yao D, Zhang G and Li B 2008 A universal expression of band gap for silicon nanowires of different cross-section geometries Nano Lett. 8 4557-61
14. Lieber C M 1998 One-dimensional nanostructures: chemistry, physics & applications Solid State Commun. 107 607
15. Vo T, Williamson A J and Galli G 2006 First principles simulations of the structural and electronic properties of silicon nanowires Phys. Rev. B 74 045116
16. Ma D D D, Lee C S, Au F C K, Tong S Y and Lee S T 2003 Small-diameter silicon nanowire surfaces Science 299 1874-7
17. Chabal Y J and Raghavachari K 1985 New ordered structure for the H-saturated Si(100) surface: the (3 × 1) phase Phys. Rev. Lett. 54 1055-8
18. Northrup J E 1991 Structure of Si(100)H: dependence on the H chemical potential Phys. Rev. B 44 1419-22
19. Puzder A, Williamson A J, Reboredo F A and Galli G 2003 Structural stability and optical properties of nanomaterials with reconstructed surfaces Phys. Rev. Lett. 91 157405
20. Zdetsis A D, Garoufalis C S, Skaperda M S and Koukaras E N 2005 Variation and adjustment of the optical gap of small Si nanocrystals by partial substitution of Si with Ge J. Phys.: Conf. Ser. 10 101-4
21. Hybertsen M S and Louie S G 1985 First-principles theory of quasiparticles: calculation of band gaps in semiconductors and insulators Phys. Rev. Lett. 55 1418-21
22. Puzder A, Williamson A, Grossman J and Galli G 2002 Surface control of optical properties in silicon nanoclusters J. Chem. Phys. 117 6721-9
23. Jensen F 1999 Introduction to Computational Chemistry (New York: Wiley)
24. Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8
25. Aradi B, Hourahine B and Frauenheim Th 2007 DFTB+, a sparse matrix-based implementation of the DFTB method J. Phys. Chem. A 111 5678-84
26. Hernndez E, Gillan M J and Goringe C M 1996 Linear-scaling density-functional-theory technique: the density-matrix approach Phys. Rev. B 53 7147-57
27. Kohn W 1996 Density functional and density matrix method scaling linearly with the number of atoms Phys. Rev. Lett. 76 3168-71
28. Skylaris C-K, Mostofi A A, Haynes P D, Diéguez O and Payne M C 2002 Nonorthogonal generalized Wannier function pseudopotential plane-wave method Phys. Rev. B 66 035119
29. Mostofi A A, Haynes P D, Skylaris C-K and Payne M C 2003 Preconditioned iterative minimization for linear-scaling electronic structure calculations J. Chem. Phys. 119 8842-8
30. Haynes P D, Skylaris C-K, Mostofi A A and Payne M C 2006 Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ Chem. Phys. Lett. 422 345-9
31. Skylaris C-K, Haynes P D, Mostofi A A and Payne M C 2006 Implementation of linear-scaling plane wave density functional theory on parallel computers Phys. Status Solidi b 243 973-88
32. Skylaris C-K, Haynes P D, Mostofi A A and Payne M C 2008 Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code J. Phys.: Condens. Matter 20 064209
33. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim Th, Suhai S and Seifert G 1998 Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Phys. Rev. B 58 7260-8
34. Segall M D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C and Refson K 2005 First principles methods using CASTEP Z. Kristallogr. 220 567-70
35. Bylaska E J, de Jong W A, Govind N, Kowalski K, Straatsma T P, Valiev M, Wang D, Apra E, Windus T L, Hammond J, Nichols P, Hirata S, Hackler M T, Zhao Y, Fan P-D, Harrison R J, Dupuis M, Smith D M A, Nieplocha J, Tipparaju V, Krishnan M, Wu Q, Van voorhis T, Auer A A, Nooijen M, Brown E, Cisneros G, Fann G I, Fruchtl H, Garza J, Hirao K, Kendall R, Nichols J A, Tsemekhman K, Wolinski K, Anchell J, Bernholdt D, Borowski P, Clark T, Clerc D, Dachsel H, Deegan M, Dyall K, Elwood D, Glendening E, Gutowski M, Hess A, Jaffe J, Johnson B, Ju J, Kobayashi R, Kutteh R, Lin Z, Littlefield R, Long X, Meng B, Nakajima T, Niu S, Pollack L, Rosing M, Sandrone G, Stave M, Taylor H, Thomas G, Van lenthe J, Wong A and Zhang Z 2007 NWChem, A Computational Chemistry Package for Parallel Computers (Pacific Northwest National Laboratory)
36. 36 Nano Lett. 3 847-9
37. Skylaris C-K and Haynes P D 2007 Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: a case study on crystalline silicon J. Chem. Phys. 127 164712
38. Puzder A, Williamson A J, Grossman J C and Galli G 2003 Computational studies of the optical emission of silicon nanocrystals J. Am. Chem. Soc. 125 2786-91
39. Wang B C, Chou Y M, Deng J P and Dung Y T 2008 Structural and optical properties of passivated silicon nanoclusters with different shapes: a theoretical investigation J. Phys. Chem. A 112 6351-7
40. Becke A D 1993 Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 5648-52
41. Nayfeh M H, Rigakis N and Yamani Z 1997 Photoexcitation of Si-Si surface states in nanocrystallites Phys. Rev. B 56 2079-84
42. 29 nanoparticles Appl. Phys. Lett. 78 1918-20 (Pubitemid 33664373)
43. Draeger E W, Grossman J C, Williamson A J and Galli G 2003 Influence of synthesis conditions on the structural and optical properties of passivated silicon nanoclusters Phys. Rev. Lett. 90 167402
44. Lehtonen O and Sundholm D 2006 Coupled-cluster studies of the electronic excitation spectra of silanes J. Chem. Phys. 125 144314
45. Nolan M, O'Callaghan S, Fagas G, Greer J C and Frauenheim Th 2007 Silicon nanowire band gap modification Nano Lett. 7 34-8
46. Chan T L, Ciobanu C V, Chuang F C, Lu N, Wang C Z and Ho K-M 2006 Magic structures of H-Passivated 〈110〉 silicon nanowires Nano Lett. 6 277-81
47. Singh A K, Kumar V, Note R and Kawazoe Y 2006 Effects of morphology and doping on the electronic and structural properties of hydrogenated silicon nanowires Nano Lett. 6 920-5
48. Ming N, Guangfu L, Jing L, Lin L, Lu W, Mingwei J, Wei S, Zhengxiang G, Guangping L, Wang N M and Dapeng Y 2007 First-principles study of hydrogen-passivated single-crystalline silicon nanotubes: electronic and optical properties Nanotechnology 18 505707
49. Ng M-F, Zhou L, Yang S W, Sim L Y, Tan V B C and Wu P 2007 Theoretical investigation of silicon nanowires: methodology, geometry, surface modification, and electrical conductivity using a multiscale approach Phys. Rev. B 76 155435
50. Hybertsen M S and Louie S G 1986 Electron correlation in semiconductors and insulators: band gaps and quasiparticle energies Phys. Rev. B 34 5390-413
51. Saitta A M, Buda F, Fiumara G and Giaquinta P V 1996 Ab initio molecular-dynamics study of electronic and optical properties of silicon quantum wires: orientational effects Phys. Rev. B 53 1446-51