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Boron in amorphous silicon : an ab initio study
| Content Provider | Semantic Scholar |
|---|---|
| Author | Santos, Ivan Windl, Wolfgang Drabold, David A. Pelaz, Lourdes Marqués, Luis A. |
| Copyright Year | 2009 |
| Abstract | We have performed an ab initio study of B in amorphous Si by analyzing different substitutional(a Si atom in the amorphous cell is replaced by a B atom, Bs) and interstitial-like (a B atom is added into an interstitial space, Bi) configurations. We find substitutional-like B (Bs and Bi that relaxes to four-fold coordination) with negative charge to have the lowest chemical potential at mid-gap, with a linear scaling of the Bs chemical potential with the average nearest-neighbor distance. The negative charge-state confirms the unexpected (but experimentally observed) capability of doping amorphous Si. Non-fourfold Bi atoms have an averaged formation energy of 1.5 eV at mid-gap. A molecular dynamics study with subsequent nudged-elastic band optimization results in a migration barrier of ∼ 0.6 eV and an activation energy of 2.1 eV which is in the experimental range. PACS numbers: 31.15.A-, 81.05.Gc, 85.40.Ry |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.phy.ohiou.edu/~drabold/pub/154.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
