Surface ordering of P-rich InP(001): Hydrogen stabilization vs electron correlation

被引：16

作者：

Hahn, PH ^{[1
]}

Schmidt, WG ^{[1
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany

来源：

SURFACE REVIEW AND LETTERS | 2003年 / 10卷 / 2-3期

关键词：

D O I：

10.1142/S0218625X03004913

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The influence of hydrogen on the reconstruction of InP(001) surfaces is studied by first-principles calculations. One-monolayer phosphorus forming oppositely buckled dimers with one hydrogen adsorbed per dimer is energetically favored for a wide range of surface preparation conditions. The electronic structure and STM image calculated for this adsorbate geometry agree well with the experimental findings obtained after annealing of MOVPE-grown InP samples. The Si(001)-like surface ordering as well as the surface band gap of more than 1 eV, supposedly arising from electron correlation effects [Li et al., Phys. Rev. Lett. 82, 1879 (1999)], are naturally explained by the hydrogen-stabilized surface structure favored by the total-energy calculations.

引用

页码：163 / 167

页数：5

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