TY - JOUR
T1 - Theoretical Study on the Electronic Structure of Si-Ge Copolymers
AU - Takeda, Kyozaburo
AU - Shiraishi, Kenji
AU - Matsumoto, Nobuo
PY - 1990/1
Y1 - 1990/1
N2 - The electronic structures of polysilane, polygermane, and their copolymers have been calculated by the first principle local density functional method. Polysilane and polygermane with trans-planar skeleton have direct band gaps of 3.89 and 3.31 eV, respectively. This direct-type band structure is conserved independently of the skeleton forms and the copolymerization. The ordered regular and/or block Si-Ge copolymerization introduces the zone-folding image in the copolymer band structures. SimGen ordered copolymers have the potential to be the ID superlattice high polymers. For Si-Ge copolymers having over five blocks, the band-edge electronic structure can be approximately estimated by using the effective mass theory, and a picture of a 1D-QW wire model can be imaged. Typical characteristics in the superlattice, the energy gaps, and optical transition profiles are theoretically discussed.
AB - The electronic structures of polysilane, polygermane, and their copolymers have been calculated by the first principle local density functional method. Polysilane and polygermane with trans-planar skeleton have direct band gaps of 3.89 and 3.31 eV, respectively. This direct-type band structure is conserved independently of the skeleton forms and the copolymerization. The ordered regular and/or block Si-Ge copolymerization introduces the zone-folding image in the copolymer band structures. SimGen ordered copolymers have the potential to be the ID superlattice high polymers. For Si-Ge copolymers having over five blocks, the band-edge electronic structure can be approximately estimated by using the effective mass theory, and a picture of a 1D-QW wire model can be imaged. Typical characteristics in the superlattice, the energy gaps, and optical transition profiles are theoretically discussed.
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U2 - 10.1021/ja00169a007
DO - 10.1021/ja00169a007
M3 - Article
AN - SCOPUS:0001049343
VL - 112
SP - 5043
EP - 5052
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 13
ER -