Ab initio calculations of As-vacancy interactions in silicon

Technical Report · Thu Apr 01 04:00:00 EST 1999

DOI:https://doi.org/10.2172/334208· OSTI ID:334208

Xie, J; Chen, S P

Atomistic simulation of a vacancy-assisted dopant diffusion in silicon needs details of the dopant-vacancy interaction, i.e., the potential as a functional of dopant-vacancy separations. In this paper, the authors present a detailed study on the energetics of As-vacancy reaction in silicon and the lattice distortions surrounding the As-vacancy defect by using an ab initio plane wave pseudopotential method and the density functional theory (DFT). A potential-energy diagram as a function of As-vacancy separation is provided, which can be used in the atomistic diffusion simulations. The authors also calculate the binding energy and the formation energy of different complexes such as AsV, As{sub 2}V and AsV{sub 2} (V represents vacancy). They find that the stable configuration of As{sub 2}V is As-V-As, while the stable configuration of AsV{sub 2} is As-V-V. The nature of the binding between As and vacancy is explained from the lattice distortions and the change of chemical bond configuration introduced by the As-vacancy complex.

• Research Organization: Los Alamos National Lab., NM (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 334208
• Report Number(s): LA-UR--99-572; CONF-990503--; ON: DE99002225
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ARSENIC
ATOMIC MODELS
DIFFUSION
DOPED MATERIALS
ELECTRONIC STRUCTURE
GROUND STATES
QUANTUM MECHANICS
SILICON
THEORETICAL DATA
VACANCIES