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Imperfections in Crystal Structure: Stoichiometric Point Defects

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...

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Defect-Mediated Atomic Layer Etching Processes on Cl-Si(100): An Atomistic Insight.

Peizhi Wang¹, Fengzhou Fang^1,2

¹Centre of Micro/Nano Manufacturing Technology (MNMT-Dublin), University College Dublin, Dublin D4, Ireland.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces

|November 8, 2023

Summary

This summary is machine-generated.

Point defects significantly enhance laser-induced atomic layer etching (ALE) by lowering desorption energy and laser thresholds. This defect-mediated mechanism enables highly efficient, damage-free layer-by-layer etching of Cl-Si(100).

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Area of Science:

Materials Science
Surface Science
Computational Chemistry

Background:

Atomic layer etching (ALE) is crucial for semiconductor fabrication.
Understanding defect roles in laser-induced ALE at the atomic level is limited.

Purpose of the Study:

Investigate the influence of point defects on laser-induced ALE of Cl-Si(100).
Elucidate the atomistic mechanisms governing defect-mediated etching.

Main Methods:

Density Functional Theory (DFT) calculations.
Real-time time-dependent DFT simulations.
Comparative analysis of pristine and defective Si(100) surfaces.

Main Results:

Point defects enhance SiCl molecule desorption under laser irradiation.
Defects reduce the desorption energy barrier and laser intensity threshold.
Defective levels within the band gap were observed via density-of-state diagrams.

Conclusions:

A defect-mediated etching regime explains layer-by-layer ALE.
Point defects improve etching selectivity and enable damage-free processing.
Atomistic insights into defect roles in laser-induced ALE are provided.