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
.zip, .txt, .in, .out, .log, .data, .cube, .pdf
Files will need to be unzipped.
NSF, Division of Chemistry (CHE)
Utah State University
NSF, Division of Chemistry (CHE) 1664379
Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems
See the README.txt file.
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
This work is licensed under a Creative Commons Attribution 4.0 License.
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
Additional FilesREADME.txt (2 kB)
Bonding_cluster.zip (575 kB)
Solid_state_bonding_cube_files.zip (34579 kB)
Solid_state_optimization.zip (198 kB)
Supplementary_Information.pdf (672 kB)
Deposit_Agreement.pdf (630 kB)