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

Williams, H. ; Hofer, W. A. ; Cavar, Elizabeta LU ; Mikkelsen, Anders LU and Lundgren, Edvin LU (2008) In Physical Review B (Condensed Matter and Materials Physics) 78(20).
Abstract
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... (More)
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. (Less)
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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
78
issue
20
article number
205309
publisher
American Physical Society
external identifiers
  • wos:000261215400048
  • scopus:56349093293
ISSN
1098-0121
DOI
10.1103/PhysRevB.78.205309
language
English
LU publication?
yes
id
e5135529-4d77-4485-9761-83587b880350 (old id 1305376)
date added to LUP
2016-04-01 14:46:03
date last changed
2022-01-28 02:25:49
@article{e5135529-4d77-4485-9761-83587b880350,
  abstract     = {{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.}},
  author       = {{Williams, H. and Hofer, W. A. and Cavar, Elizabeta and Mikkelsen, Anders and Lundgren, Edvin}},
  issn         = {{1098-0121}},
  language     = {{eng}},
  number       = {{20}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B (Condensed Matter and Materials Physics)}},
  title        = {{Density functional theory with hybrid functionals applied to defects in GaAs surfaces: Effect of doping}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.78.205309}},
  doi          = {{10.1103/PhysRevB.78.205309}},
  volume       = {{78}},
  year         = {{2008}},
}