Optical emission from small Si particles

Solid State Communications

Volumn 102, Issue 7, 1997, Pages 545-549

  Baierle, R J ^a,b   Caldas, M J ^a   Molinari, E ^b   Ossicini, Stefano ^b  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; GAS ABSORPTION; HYDROGEN; LIGHT EMISSION; LUMINESCENCE OF INORGANIC SOLIDS;

CLUSTERS; ELECTRON-ELECTRON CORRELATION;

POROUS SILICON;

EID: 0031141068     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0038-1098(97)00042-2     Document Type: Article

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19. This is obtained by fully reparametrizing both MNDO-AM1 and INDO. For MNDO, we make use of a new Bloch-periodic version, with modified parameters to yield bulk Si lattice constant, modulus and phonon frequencies (TO, LO and LA modes at T, X and L within 4% of the experimental values), while still giving good vibrational modes and frequencies of silane and disilane. In the case of INDO, we couple the Bloch-periodic model with a model for simulating nanocrystals [large clusters terminated with Si pseudoatoms, as in Caldas, M.J., Rodrigues, C.W. and Souza, P.L., Mat. Sci. Forum, 83-87, 1991, 1015], in order to introduce configuration interaction (CI) corrections. Our parameters are modified to reproduce the Si band-gap and valence-band, with the same requirement that the optical spectra of silane and disilane are well described. Both methods (i.e. modified parameters and hamiltonians) are then used here for clusters in the usual molecular implementation.
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23. Other calculations, particularly [14], instead claimed agreement with PL experiments for smaller particle sizes in the ground state; however, they were argued to have underestimated the bandgap because of inaccurate parametrization [Delerue, C., et al., Phys. Rev. Lett., 76, 1996, 3038]. Our results support the latter conclusion.
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