Surface passivation effects on the electronic and optical properties of silicon quantum dots

Solar Energy Materials and Solar Cells

Volumn 120, Issue PART B, 2014, Pages 622-630

  Laref, A ^a,b   Alshammari, Noura ^c   Laref, S ^d   Luo, S J ^e  

^a KING SAUD UNIVERSITY   (Saudi Arabia)

^b NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^c UNIVERSITY OF HAIL   (Saudi Arabia)

^d UNIVERSITÉ DE LYON   (France)

^e HUBEI UNIVERSITY OF AUTOMOTIVE TECHNOLOGY   (China)

Author keywords

Electronic structure; Optoelectronic; Photovoltaic; Si quantum dots; Surface passivation

Indexed keywords

ELECTRONIC AND OPTICAL PROPERTIES; FIRST-PRINCIPLES CALCULATION; HYDROGEN-TERMINATED SURFACES; OPTOELECTRONIC; PHOTOVOLTAIC; SI QUANTUM DOT; SURFACE PASSIVATION; SURFACE PASSIVATION EFFECTS;

ATOMS; ELECTRONIC STRUCTURE; ENERGY GAP; HYDROGENATION; MOLECULAR ORBITALS; OPTICAL PROPERTIES; OPTOELECTRONIC DEVICES; PASSIVATION; SEMICONDUCTOR QUANTUM DOTS; SOLIDS;

SILICON;

EID: 84889087533     PISSN: 09270248     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solmat.2013.10.005     Document Type: Article

References (43)

1. L.T. Canham Silicon quantum wire array fabrication by electrochemical and chemical dissolution of wafers Appl. Phys. Lett. 57 1990 1046
2. Y. Kanemitsu Slow decay dynamics of visible luminescence in porous silicon: hopping of carriers confined on a shell region in nanometer-size Si crystallites Phys. Rev. B: Condens. Matter 48 1993 12357
3. 2 superlattices Phys. Rev. Lett. 76 1996 539
4. L.W. Wang, and A. Zunger Electronic structure pseudopotential calculations of large (~1000 atom) Si quantum dots Phys. Chem. 98 1994 2158
5. L.W. Wang, and A. Zunger Dielectric constants of silicon quantum dots Phys. Rev. Lett. 73 1994 1039
6. L. Liu, C.S. Jayanthi, and S.Y. Wu Factors responsible for the stability and the existence of a clean energy gap of a silicon nanocluster J. Appl. Phys. 90 2001 4143 (Pubitemid 33025201)
7. G. Ledoux, J. Gong, F. Huisken, O. Guillois, and C. Reynaud Photoluminescence of size-separated silicon nanocrystals: confirmation of quantum confinement Appl. Phys. Lett. 80 2002 4834 (Pubitemid 34783184)
8. L. Eleonora, I. Federico, M. Rita, P. Olivia, O. Stefano, D. Elena, and O. Valerio Excitons in silicon nanocrystallites: the nature of luminescence Phys. Rev. B: Condens. Matter 75 2007 033303
9. C.W. Jiang, and M.A. Green Silicon quantum dot superlattices: modelling of energy bands, densities of states and mobilities for silicon tandem solar cell applications J. Appl. Phys. 99 2006 114902
10. K. Nishio, J. Koga, T. Yamaguchi, and F. Yonezawa Theoretical study of light-emission properties of amorphous silicon quantum dots Phys. Rev. B: Condens. Matter 67 2003 195304
11. L. Koponen, and L. Tunturivuori Effect of the surrounding oxide on the photoabsorption spectra of Si nanocrystals Phys. Rev. B: Condens. Matter 79 2009 235332
12. +Xe(n=2-13) Phys. Rev. B: Condens. Matter 68 2003 035420
13. M. Fujii, A. Mimura, S. Hayashi, Y. Yamamoto, and K. Murakami Hyperfine structure of the electron spin resonance of phosphorus-doped Si nanocrystals Phys. Rev. Lett. 89 2002 206805
14. I. Vasilev, S. Ogut, and J. Chelikowsky Ab initio absorption spectra and optical gaps in nanocrystalline silicon Phys., Rev. Lett. 86 2001 1813
15. M.A.L. Marques, Alberto Castro, and Angel Rubio Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory, J. Chem Phys 115 2001 3006
16. A. Smith, Z.H. Yamani, N. Roberts, J. Turner, S.R. Habbal, S. Granick, and M.H. Nayfeh Observation of strong direct-like oscillator strength in the photoluminescence of Si nanoparticles Phys. Rev. B: Condens. Matter 72 2005 205307
17. B. Tian Coaxial silicon nanowires as solar cells and nanoelectric power sources Nature 449 2007 885
18. D.V. Melnikov, and J.R. Chelikowsky Quantum confinement in phosphorus-doped silicon nanocrystals Phys. Rev. Lett. 92 2004 046802
19. Z.Y. Zhou, M.L. Steigerwald, R.A. Friesner, Brus Louis, and S. Mark. Hybertsen, Structural and chemical trends in doped silicon nanocrystals: first-principles calculations Phys. Rev. B: Condens. Matter 71 2005 245308
20. C.S. Garoufalis, and A.D. Zdetsis Optical properties of ultra small Si nanoparticles: potential role of surface reconstruction and oxygen contamination J. Math. Chem. 46 2009 952
21. Stefano Ossicini, Michele Amato, Roberto Guerra, Maurizia Palummo, and Olivia Pulci Silicon and germanium nanostructures for photovoltaic applications: ab-initio results Nanoscale Res. Lett. 5 2010 1637
22. S. Baroni, and R. Resta Ab initio calculation of the macroscopic dielectric constant in silicon Phys. Rev. B: Condens. Matter 33 1986 7017
23. S. Baroni, P. Giannozzi, and A. Testa Green's-function approach to linear response in solids Phys. Rev. Lett. 58 1987 1861
24. P. Giannozzi QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys. Condens. Matter 21 2009 395502
25. M.C. Payne Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Rev. Mod. Phys 64 1992 1045
26. P. Hohenberg, and W. Kohn Inhomogeneous electron gas Phys. Rev. 136 1964 864
27. W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys. Rev. 140 1965 1133
28. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865
29. D. Vanderbilt Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B: Condens. Matter 41 1990 7892
30. 2 interface band offset using the self-consistent ab initio DFT/LDA-1/2 method Phys. Rev. B: Condens. Matter 79 2009 241312R
31. Q. Zhang, and S.C. Bayliss The correlation of dimensionality with emitted wavelength and ordering of freshly produced porous silicon J. Appl. Phys. 79 1996 1351
32. M.V. Wolkin, J. Jorne, P.M. Fauchet, G. Allan, and C. Delerue Electronic states and luminescence in porous silicon quantum dots: the role of oxygen Phys.Rev.Lett. 82 1999 197
33. G. Belomoin Observation of a magic discrete family of ultrabright Si nanoparticles Appl. Phys. Lett. 80 2002 841 (Pubitemid 34148202)
34. M. Stupca, M. Alsalhi, T. Al-Saud, A. Almuhanna, and M. Nayfeh Enhancement of polycrystalline silicon solar cells using ultrathin films of silicon nanoparticle Appl. Phys. Lett. 91 2007 063107
35. F.A. Reboredo, A. Franceschetti, and A. Zunger Dark excitons due to direct Coulomb interactions in silicon quantum dots Phys. Rev. B: Condens. Matter 61 2000 13073
36. F. Trani, G. Cantele, D. Ninno, and G. Iadonisi Tight-binding calculation of the optical absorption cross section of spherical and ellipsoidal silicon nanocrystals Phys. Rev. B: Condens. Matter 72 2005 075423
37. C. Delerue, G. Allan, and M. Lannoo Theoretical aspects of the luminescence of porous silicon Phys. Rev. B: Condens. Matter 48 1993 11024
38. J.P. Wilcoxon, G.A. Samara, and P.N. Provencio Optical and electronic properties of Si nanoclusters synthesized in inverse micelles Phys. Rev. B: Condens. Matter 60 1999 2704
39. L.C. Lew-Yan-Voon, and L.R. Ram-Mohan Tight-binding representation of the optical matrix elements: theory and applications Phys. Rev. B: Condens. Matter 47 1993 15500
40. M. Virgilio, and G. Grosso Conduction intersubband transitions at normal incidence in Si(1-x)Ge(x) quantum well devices Nanotechnology 18 2007 075402
41. G. Pizzi, M. Virgilio, and G. Grosso Tight-binding calculation of optical gain in tensile strained [001]-Ge/SiGe quantum wells Nanotechnology 21 2010 055202
42. O. Lehtonen, and D. Sundholm Density-functional studies of excited states of silicon nanoclusters Phys. Rev. B: Condens. Matter 72 2005 085424
43. C. Tserbak, H.M. Polatoglou, and G. Theodorou Unified approach to the electronic structure of strained Si/Ge superlattices Phys. Rev. B: Condens. Matter 47 1993 7104