Triple-domain effects on the electronic structure of Pb/Si(111)-( 7 × 3 ): Density-functional calculations

• Published in: Surface science Vol. 605; no. 5; pp. 551 - 554
• Main Authors: Jung, Sung Chul, Kang, Myung Ho
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 01-03-2011; Elsevier
• Subjects: Band spectra; Band theory; Bands; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Density-functional calculations; Electronic structure; Exact sciences and technology; Fermi surfaces; Lead; Lead (metal); Mathematical models; Metal–semiconductor interfaces; Physics; Silicon; Surface electronic phenomena; Lead; Silicon; Density-functional calculations; Metal–semiconductor interfaces; Surface electronic phenomena; Electronic structure; Semiconductor-metal boundaries; Density functional method; Metal-semiconductor interfaces
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2010.12.015

Electronic structure of the Pb/Si(111)-(
7
×
3
) surface has been studied by using density-functional theory calculations for a representative structural model with a coverage of 1.2
ML. Our calculations do not reproduce all the bands reported in an angle-resolved photoemission spectroscopy (ARPES) study, but we find that this discrepancy could be resolved by taking into account the effect of the triple-domain structure of the (
7
×
3
) surface samples. We also find that, while the calculated Fermi surface for a single-domain (
7
×
3
) surface bears a (
7
×
3
) periodicity, the overlap of the Fermi surfaces for three different (
7
×
3
) domains reveals an effective (1
×
1) periodic pattern similar to the (1
×
1) Fermi surface measured for the (
7
×
3
) surface. Thus, the unusual (1
×
1) pattern appearing in the measured Fermi surface is not likely due to any strong (1
×
1) potential in the (
7
×
3
) surface as was speculated in the ARPES study.
► DFT calculations reproduce the ARPES band structure of the Pb/Si(111)-
7
×
3
surface. ► Metallic states originate from the in-plane Pb–Pb bondings. ► Triple-domain effects are essential in explaining the measured band structure. ► The measured (1
×
1) Fermi surface results from the triple domain.