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Journal Science Intensive Technologies №4 for 2013 г.
Article in number:
The energy spectrum of electrons in the wide-gap one-dimensional structures with regular defects
Keywords: wide-gap one-dimensional structures the energy spectrum of electrons regular defects in one-dimensional dielectrics electron traps
Authors:
A.O. Litinski, Nguyen Thi Sa
Abstract:
The energy spectrum of electrons in one-dimensional dielectric structures (for example, ~?O-Si (OH)2 - ~) with regular substituted defects containing atoms of III-rd or IV-th group of the periodic table was calculated. The density-functional theory generalized to the case of periodic structures with the Purdue-Burke-Ernzerhof-s exchange-correlation potential in the valence double exponential basis set of psedo-atomic orbitals was used. The dependence of the density of states for different energy ranges on the substituted defect-s type and its concentration was discussed. It is shown that in the defect-free polyhydroxysiloxan structure energy gap is ≈ 5,76 eV, that indicates the dielectric character of the investigated structures. In a case of isovalent substitution of atoms Si by atoms Ge, Sn, Ti, Zr, Hf the chemical potential μ is lowered. The absolute value |μ| is increased with increasing defect concentration and is insignificantly changes in the series of Ge-Hf . In a case of defects containing atoms with a valence one less than that of the main chain-s replaced silicon atoms acceptor states are appeared in the forbidden energy region corresponding to defect-free structure. The penetration depth of these states (from the lower boundary of the conduction band) is increased in the series of B, Y, Sc, Al, Ga (at a fixed defect concentration). These acceptor states can act as «the electron traps» in the case of contact with the electron-donor subsystems. This effect can be used in corresponding micro- and nanoelectronic devices.
Pages: 19-25
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