Open AccessA THEORETICAL STUDY ON THE SURFACE ELECTRONIC STRUCTURES OF Si NANO-CLUSTERS
Author(s) -
Ling Ye
Publication year - 1996
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.45.1890
Subject(s) - chemisorption , adsorption , band gap , materials science , atomic physics , oxygen , observable , nano , electronic structure , formalism (music) , molecular physics , chemical physics , condensed matter physics , chemistry , physics , composite material , art , musical , visual arts , optoelectronics , quantum mechanics
The electronic structures of H,O and OH chemisorbed on Si nano-clusters were calculated with local density functional formalism. Atomic force calculations were used to reach at an optimized chemisorption site for the adsorbates. Different models were used. For all H adsorbed clusters, wider energy gaps are opened up compared with that of bulk Si, and quantum size effect is obviously shown. When a shell of the adsorbed H atoms is replaced by oxygen atoms, oxygen induced tail states appear in the gap. Both occupied and unoccupied states exist, and the gap is reduced from that in all H-terminated cases. For O atoms replaced by OH, the tail states become all occupied, but the gap widths do not differ much. No quantum size effects are observable for both O and OH adsorption.