Ab initio calculation of intrinsic diffusion coefficients for boron in silicon at finite temperatures

Abstract

By determining the specific diffusion mechanism, the intrinsic diffusion coefficients for B in Si over a wide temperature range are calculated with an effective and reliable ab initio method under the condition of thermodynamics equilibrium. All the variables entering diffusion coefficients in the form of Arrhenius expression are determined. The calculated diffusion parameters and kinetic coefficients show excellent agreement with the accurate measurements. The good agreement between the calculational and experimental data confirms the interstitialcy mechanisms of B diffusion in Si and furthermore provides a straightforward and encouraging method to predict the kinetic diffusion coefficients and other properties of dopant in Si at finite temperatures.