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Atomistic simulation of boron diffusion with charged defects and diffusivity in strained Si/SiGe.

Young-Kyu Kim¹, Kwan-Sun Yoon, Joong-Sik Kim

¹Department of Electrical Engineering, School of Engineering, Inha University, National IT Research Center for Computational Electronics, 253 Yong-Hyun-dong, Nam-gu, Incheon 402-751, Korea.

Journal of Nanoscience and Nanotechnology

|December 1, 2007

Summary

Boron diffusion in strained silicon layers is slowed by increasing germanium content. This study quantifies strain effects on dopant profiles using kinetic Monte Carlo simulations.

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Area of Science:

Materials Science
Semiconductor Physics
Computational Materials Science

Background:

Understanding dopant diffusion in strained silicon is crucial for advanced semiconductor devices.
Strain engineering in silicon-germanium (SiGe) alloys significantly impacts electronic properties.
Accurate modeling of diffusion is essential for predicting dopant profiles and device performance.

Purpose of the Study:

To investigate the effect of biaxial tensile strain on boron diffusion in {001} Si and SiGe layers.
To theoretically analyze how germanium incorporation influences boron diffusivity and penetration profiles.
To establish a relationship between strain and dopant diffusion behavior.

Main Methods:

Utilized the kinetic Monte Carlo (KMC) method for simulating boron diffusion.
Employed ab-initio calculations to determine strain energy for charged defects.
Extracted boron diffusivity from the Arrhenius formula, incorporating strain effects.
Analyzed the influence of germanium mole fraction on dopant diffusion.

Main Results:

Boron diffusion in strained silicon layers was observed to be retarded with increasing germanium mole fraction.
A functional dependence of in-plane and out-of-plane strain on germanium mole fraction was derived.
The distribution of equivalent stresses along the Si/SiGe interface was linked to strain effects.

Conclusions:

Increasing germanium content in strained SiGe layers retards boron diffusion.
Strain engineering in SiGe alloys offers a mechanism to control dopant profiles.
The study provides a theoretical framework for understanding boron diffusion under strain.