First-principles calculations of the adsorption of S on the Si(001)c(4 x 2) surface
The adsorption of S on the Si(001)c(4 x 2) surface is studied by first-principles total-energy calculations. We started with the adsorption of a single atom up to a full-monolayer coverage. The first S atom occupies a bridge site, on top of a Si dimer that becomes completely symmetric. At half-monolayer coverage, all bridge sites are occupied, and all Si dimers become symmetric. The overall periodicity is (2 x 1). The adsorption of an additional S atom results in the breaking of two Si dimers. From this point and up to one monolayer, it is energetically more favorable for the S atoms to be adsorbed along the [{bar 1}10] direction. At full monolayer coverage, all Si dimers are broken, and the Si surface is dereconstructed with all Si atoms near bulk ideal positions.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40230917
- Journal Information:
- Physical Review B, Vol. 64, Issue 7; Other Information: DOI: 10.1103/PhysRevB.64.075317; Othernumber: PRBMDO000064000007075317000001; 051127PRB; PBD: 15 Aug 2001; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
Adsorption geometry and saturation coverage of Na on the Si(100)-(2 times 1) surface: First-principles calculations
Arsenic incorporation during Si(001):As gas-source molecular-beam epitaxy from Si{sub 2}H{sub 6} and AsH{sub 3}: Effects on film-growth kinetics