Publication

Diffusion of interstitial oxygen in silicon and germanium: A hybrid functional study

Alfredo Pasquarello
2016

Abstract

The minimum-energy paths for the diffusion of an interstitial O atom in silicon and germanium are studied through the nudged-elastic-band method and hybrid functional calculations. The reconsideration of the diffusion of O in silicon primarily serves the purpose of validating the procedure for studying the O diffusion in germanium. Our calculations show that the minimum energy path goes through an asymmetric transition state in both silicon and germanium. The stability of these transition states is found to be enhanced by the generation of unpaired electrons in the highest occupied single-particle states. Calculated energy barriers are 2.54 and 2.14 eV for Si and Ge, in very good agreement with corresponding experimental values of 2.53 and 2.08 eV, respectively.

Official source

https://infoscience.epfl.ch/entities/publication/f23f5a72-b98a-4f78-be34-a299b1d6cab7

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Alfredo Pasquarello
2016

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/f23f5a72-b98a-4f78-be34-a299b1d6cab7

About this result

Related concepts (32)

Energy minimization

In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Potential energy surface

A potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or . An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g.

Related publications (1)

Diffusion of interstitial oxygen in silicon and germanium: A hybrid functional study

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Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations