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

共 50 条

[1] Density functional theory investigations of bismuth vanadate: Effect of hybrid functionals
Wadnerkar, Nitin
English, Niall J.
COMPUTATIONAL MATERIALS SCIENCE, 2013, 74 : 33 - 39
[2] Density functional theory study of the effect of the coexistence of defects and doping on the magnetic properties of arsenene
He, Jianlin
Liu, Guili
Zhang, Guoying
CHINESE JOURNAL OF PHYSICS, 2023, 83 : 51 - 60
[3] Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals
Ribeiro, R. A. P.
de Lazaro, S. R.
Pianaro, S. A.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2015, 391 : 166 - 171
[4] Energy density in density functional theory: Application to crystalline defects and surfaces
Yu, Min
Trinkle, Dallas R.
Martin, Richard M.
PHYSICAL REVIEW B, 2011, 83 (11)
[5] Density functional theory with approximate kinetic energy functionals applied to hydrogen bonds
Wesolowski, TA
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (20): : 8516 - 8526
[6] Subsystem functionals in density functional theory
Mattsson, AE
Armiento, R
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U780 - U780
[7] Approximate Functionals for Multistate Density Functional Theory
Humeniuk, Alexander
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, : 5497 - 5509
[8] Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory
Schwingenschloegl, U.
Schuster, C.
APPLIED PHYSICS LETTERS, 2012, 100 (25)
[9] Scaled density functional theory correlation functionals
Ghouri, Mohammed M.
Singh, Saurabh
Ramachandran, B.
JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (41): : 10390 - 10399
[10] Constrained density functional theory applied to electron tunnelling between defects in MgO
Blumberger, Jochen
McKenna, Keith P.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (06) : 2184 - 2196

← 1 2 3 4 5 →