Density functional theory with hybrid functionals applied to defects in GaAs surfaces: Effect of doping

被引：2

作者：

Williams, H. ^{[1
]}

Hofer, W. A. ^{[1
]}

Cavar, E. ^{[2
]}

Mikkelsen, A. ^{[2
]}

Lundgren, E. ^{[2
]}

机构：

[1] Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England

[2] Lund Univ, Dept Phys, S-22100 Lund, Sweden

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 20期

基金：

瑞典研究理事会; 英国工程与自然科学研究理事会;

关键词：

D O I：

10.1103/PhysRevB.78.205309

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have analyzed the influence of a Ga vacancy on electronic properties of GaAs(110) by scanning tunneling microscopy (STM), ab initio electronic structure simulations based on density functional theory with Perdew-Becke-Ernzerhof and Heyd-Scuseria-Ernzerhof functionals and STM simulations. We find that the HSE03 functional improves the description of the band gap of the semiconductor surface in line with recent bulk simulations. The inclusion of doping in the crystal significantly affects the position of the band gap in the electronic structure and the signature of the defect. The simulated STM images show good correlation with the main features of the experimental images only for hybrid-functional simulations and only if the effects of doping and band bending are included in the description.

引用

页数：7

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