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Title: PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

Abstract

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory DFT), have found widespread use in the calculation of point defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) to expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. We anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it willmore » provide a foundation for automated, high-throughput calculations.« less

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1455257
Report Number(s):
PNNL-SA-132200
Journal ID: ISSN 0010-4655; KC0202040
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computer Physics Communications; Journal Volume: 226; Journal Issue: C
Country of Publication:
United States
Language:
English

Citation Formats

Broberg, Danny, Medasani, Bharat, Zimmermann, Nils E. R., Yu, Guodong, Canning, Andrew, Haranczyk, Maciej, Asta, Mark, and Hautier, Geoffroy. PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators. United States: N. p., 2018. Web. doi:10.1016/j.cpc.2018.01.004.
Broberg, Danny, Medasani, Bharat, Zimmermann, Nils E. R., Yu, Guodong, Canning, Andrew, Haranczyk, Maciej, Asta, Mark, & Hautier, Geoffroy. PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators. United States. doi:10.1016/j.cpc.2018.01.004.
Broberg, Danny, Medasani, Bharat, Zimmermann, Nils E. R., Yu, Guodong, Canning, Andrew, Haranczyk, Maciej, Asta, Mark, and Hautier, Geoffroy. Tue . "PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators". United States. doi:10.1016/j.cpc.2018.01.004.
@article{osti_1455257,
title = {PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators},
author = {Broberg, Danny and Medasani, Bharat and Zimmermann, Nils E. R. and Yu, Guodong and Canning, Andrew and Haranczyk, Maciej and Asta, Mark and Hautier, Geoffroy},
abstractNote = {Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory DFT), have found widespread use in the calculation of point defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) to expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. We anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.},
doi = {10.1016/j.cpc.2018.01.004},
journal = {Computer Physics Communications},
number = C,
volume = 226,
place = {United States},
year = {Tue May 01 00:00:00 EDT 2018},
month = {Tue May 01 00:00:00 EDT 2018}
}