# Kinetic Monte Carlo simulation of the nitridation of the GaAs (100) surfaces

Source: [Kinetic Monte Carlo simulation of the nitridation of the GaAs (100) surfaces](<https://www.sota2.com/research/paper/68fa206c7a2b558e29330e6f>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-23T21:50:24.700Z

Authors: A. P. Castro, H. W. Leite Alves

Published: 2006-03-05T22:42:30.000Z

## Abstract

We present, in this work, our preliminary results of a systematic theoretical study of the adsorption of N over As-terminated GaAs (100) (2$\\times$1) surfaces. We analyzed the changes in the bond-lenghts, bond-angles and the energetics involved before and after deposition. Our results show that the N-atoms will prefer the unoccupied sites of the surface, close to the As dimer. The presence of the N pushes the As dimer out of the surface, leading to the anion exchange between the N and As atoms. Based on our results, we discussed about the kinetics of the N islands formation during epitaxial growth of the III-Nitrides.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/cond-mat/0603111>)

[PDF](<https://arxiv.org/pdf/cond-mat/0603111.pdf>)