Energetics of intrinsic point defects in ZrSiO${}_4$

Abstract

Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs and anti-site defects are obtained. The limit of high concentration of point defects, relevant for the use of this material in nuclear waste immobilization, was studied with a variable lattice relaxation that can simulate the swelling induced by radiation damage. The limit of low concentration of defects is simulated with larger cells and fixed lattice parameters. Using known band offset values at the interface of zircon with silicon, we analyze the foreseeable effect of the defects on the electronic properties of zircon used as gate in metal-oxide-semiconductor devices.

arXiv commentpreprint 16 pages, 4 figures, and 5 tables

References in corpus (6)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Selfconsistent order-N density-functional calculations for very large systems
• Numerical atomic orbitals for linear scaling
• First-principles theoretical evaluation of crystalline zirconia and hafnia as gate oxides for Si microelectronics
• Intrinsic point defects and volume swelling in ZrSiO4 under irradiation

Cited by in corpus (2)

• Band-edge problem in the theoretical determination of defect energy levels: the O vacancy in ZnO as a benchmark case
• Electronic Band Structure Effects in the Stopping of Protons in Copper