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.

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

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

Identifier

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

Checksum

fcb1aed8d678e19489026789f8b5c5f7

Additional Files

README.txt (2 kB)
MD5: 7cfc59172682cbdcdf987dcd020a6222

Bonding_cluster.zip (575 kB)
MD5: 55d67a38b0a5ecff3c50fa8589b58192

Solid_state_bonding_cube_files.zip (34579 kB)
MD5: 7279fa0cdae80c3fee56b82910b57bb3

Solid_state_optimization.zip (198 kB)
MD5: 185822c17bb620045850eaf02ff1c392

Supplementary_Information.pdf (672 kB)
MD5: b81d1292054f41175db04a1e29765623

Deposit_Agreement.pdf (630 kB)

Included in

Chemistry Commons

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