Simulation and Analysis on Average Bond Lengths in GaInNAs Electrical Materials

DOI

10.2991/iiicec-15.2015.231How to use a DOI?

Keywords

Simulated Calculation; GaInNAs; Average Bond Length

Abstract

This article describes the bond length distribution of the Ga1-xlnxNyAs1-y quaternary alloy which has attracted much attention in recent years for its potential use in fabricating long wavelength optoelectronic devices, and propose a statistical model, which calculates the average bond lengths in as-grown and fully annealed Ga1-xlnxNyAs1-y alloys when constituent proportion is an integer and x:y 4. First we calculate the statistical bond distributions of a definite super cell, and then generalize the formulas of the average lengths after extracting the distributing probabilities of the N–centered nearest-neighbor clusters with a Gaussian distribution based on the former experiment. Finally the optimized bond lengths of Ga28ln4N1As31 super cells under different nearest-neighbor environments are obtained using DMol3 module in Material Studio based on the first principle, and the average bond lengths and strain are computed. We find that the local strain, the total strain and total binding energy of the system will decrease after annealing, which is in good agreement with the previous researches.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Lili Tang
AU  - Wei Huang
PY  - 2015/03
DA  - 2015/03
TI  - Simulation and Analysis on Average Bond Lengths in GaInNAs Electrical Materials
BT  - Proceedings of the 2015 International Industrial Informatics and Computer Engineering Conference
PB  - Atlantis Press
SP  - 1035
EP  - 1038
SN  - 2352-538X
UR  - https://doi.org/10.2991/iiicec-15.2015.231
DO  - 10.2991/iiicec-15.2015.231
ID  - Tang2015/03
ER  -