Stability, Electronic, and Optical Properties of Two-Dimensional Phosphoborane

Authors

Dmitriy V. Steglenko, Southern Federal University
Nikolay V. Tkachenko, Utah State UniversityFollow
Alexander I. Boldyrev, Utah State UniversityFollow
Ruslan M. Minyaev, Southern Federal University
Vladimir I. Minkin, Southern Federal University

Document Type

Article

Journal/Book Title

Journal of Computational Chemistry

Publication Date

3-16-2020

Publisher

John Wiley & Sons, Inc.

Award Number

NSF, Division of Chemistry (CHE) 1664379

Funder

NSF, Division of Chemistry (CHE)

Volume

41

Issue

15

First Page

1456

Last Page

1463

Related Content

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

Abstract

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.

Recommended Citation

Steglenko, DV, Tkachenko, NV, Boldyrev, AI, Minyaev, RM, Minkin, VI. Stability, electronic, and optical properties of two-dimensional phosphoborane. J Comput Chem. 2020; 41: 1456– 1463. https://doi.org/10.1002/jcc.26189