Data from: Stability, electronic, and optical properties of two-dimensional phosphoborane

Creators

Alexander I. Boldyrev, Utah State UniversityFollow
Nikolay Tkachenko, Utah State UniversityFollow

Description

The structure and properties of two-dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations. The calculated phonon spectrum and band structure point to dynamic stability and allowed characterization of the predicted two-dimensional material as a direct-gap semiconductor with a band gap of ~1.5 eV. The calculation of the optical properties showed that the two-dimensional material has a relatively small absorptivity coefficient. The parameters of the mechanical properties characterize the two-dimensional phosphoborane as a relatively soft material, similar to the monolayer of MoS2. Assessment of thermal stability by the method of molecular dynamics indicates sufficient stability of the predicted material, which makes it possible to observe it experimentally.

Author ORCID Identifier

Alexander I. Boldyrev https://orcid.org/0000-0002-8277-3669

Nikolay Tkachenko https://orcid.org/0000-0002-7296-4293

OCLC

1259521364

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .in, .out, .log, .data, .cube, .pdf

Viewing Instructions

Files will need to be unzipped.

Publication Date

6-17-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

Steglenko, D. V., Tkachenko, N. V., Boldyrev, A. I., Minyaev, R. M., & Minkin, V. I. (2020). Stability, electronic, and optical properties of two‐dimensional phosphoborane. Journal of Computational Chemistry, 41(15), 1456–1463. https://doi.org/10.1002/jcc.26189

Language

eng

Code Lists

N/A

Comments

Total of 39 data files included, zipped into their original directories. Chemical bonding analysis files, optimization files, Supplementary Information file.

Disciplines

Chemistry

License

This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/7erd-2v66

Recommended Citation

Boldyrev, A. I., & Tkachenko, N. (2021). Data from: Stability, electronic, and optical properties of two-dimensional phosphoborane. Utah State University. https://doi.org/10.26078/7ERD-2V66

Checksum

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