| 1. |
- Lehto, Niklas, et al.
(författare)
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Electron states of a stacking fault ribbon in silicon
- 1994
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Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 92:12, s. 987-989
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of a bounded intrinsic stacking fault in silicon is calculated. The method used is an LCAO-scheme (Linear Combinations of Atomic Orbitals) taking ten atomic orbitals of s-, p-, and d-type into account. The levels in the band gap are extracted using Lanczos' algorithm and a continued fraction representation of the local density of states. We find occupied states located up to 0.3 eV above the valence band maximum (Eυ). This significantly differs from the result obtained for the ideal infinite fault for which the interface state is located at Eυ+0.1 eV
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| 2. |
- Marklund, Sune, et al.
(författare)
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Energy level calculations of the reconstructed 90° partial dislocation in silicon
- 1992
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Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 82:2, s. 137-140
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Tidskriftsartikel (refereegranskat)abstract
- An LCAO scheme taking into account 10 atomic orbitals (s-, p-, and d-type) applied to a supercell containing 256 atoms is used to calculate the bound states of the reconstructed 90° partial dislocation in Si. The results differ significantly from our earlier calculations on the unreconstructed 90° partial using the same method. We find two bands separate from each other in the entire Brillouin zone and the upper band penetrates deep into the indirect band gap which is in contradiction with the general opinion that core reconstruction clears the band gap of dislocation states.
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| 3. |
- Marklund, Sune, et al.
(författare)
-
Influence of the 90° partial dislocation core structure in silicon on energy levels
- 1994
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Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 91:4, s. 301-305
-
Tidskriftsartikel (refereegranskat)abstract
- An LCAO-scheme taking into account 10 atomic orbitals (s-, p-, and d-type) is used to calculate the electronic structure of the reconstructed 90° partial dislocation in Si. Two different valence force fields producing deviating results are used for modelling the core structure. Geometrical data published by another group is also used. The aim is to explore the influence of geometry on energy levels. We find that the band structure depends sensitively on bond angles. Using data determined by the Tersoff potential we obtain two bands of which the upper one penetrates deeply into the indirect band gap while the geometry minimizing the simple Keating potential leaves the gap completely clear of dislocation states. Thus, from a theoretical point of view, the chief difficulty in calculating the electronic structure of the reconstructed 90° partial is the lack of accurate structural information.
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